[ CAS No. 161814-49-9 ] {[proInfo.proName]}

Name: 161814-49-9|(S)-Tetrahydrofuran-3-yl ((2S,3R)-4-((4-amino-N-isobutylphenyl)sulfonamido)-3-hydroxy-1-phenylbutan-2-yl)carbamate|98%
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Quality Control of [ 161814-49-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 161814-49-9 ]

SDS Specification

Alternatived Products of [ 161814-49-9 ]

Product Details of [ 161814-49-9 ]

CAS No. :	161814-49-9	MDL No. :	MFCD00934214
Formula :	C₂₅H₃₅N₃O₆S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YMARZQAQMVYCKC-OEMFJLHTSA-N
M.W :	505.63	Pubchem ID :	65016
Synonyms :	VX-478;APV;Agenerase;Prozei;KVX-478;141W94	Chemical Name :	(S)-Tetrahydrofuran-3-yl ((2S,3R)-4-((4-amino-N-isobutylphenyl)sulfonamido)-3-hydroxy-1-phenylbutan-2-yl)carbamate

Calculated chemistry of [ 161814-49-9 ]

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.48
Num. rotatable bonds :	13
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	133.62
TPSA :	139.57 Å²

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.46
Log Po/w (XLOGP3) :	2.89
Log Po/w (WLOGP) :	3.49
Log Po/w (MLOGP) :	1.14
Log Po/w (SILICOS-IT) :	1.78
Consensus Log Po/w :	2.55

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.19
Solubility :	0.0325 mg/ml ; 0.0000644 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.48
Solubility :	0.00167 mg/ml ; 0.0000033 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.55
Solubility :	0.00142 mg/ml ; 0.00000281 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.98

Safety of [ 161814-49-9 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 161814-49-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 161814-49-9 ]

[ 161814-49-9 ] Synthesis Path-Downstream 1~25

1
[ 138499-08-8 ]
[ 169280-56-2 ]
[ 161814-49-9 ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine In dichloromethane at 23℃; for 12h;

2
[ 160231-69-6 ]
[ 161814-49-9 ]

Yield	Reaction Conditions	Operation in experiment
90%	With tin(ll) chloride In ethyl acetate at 70℃; for 1h;
90%	With tin(II) chloride dihdyrate In ethyl acetate at 70℃; for 1h;	4.2.10. Preparation of amprenavir 1 To a solution of carbamate nitro derivative 15 (0.05 g, 0.09 mmol) in 2 mL of EtOAc was added SnCl2·2H2O (0.1 g, 0.5 mmol) at 70 °C. The reaction mixture was heated for 1 h until the starting material disappeared and the solution cooled to room temperature. It was then poured into a saturated aq. NaHCO3 solution and extracted with EtOAc. The organic extract was dried over anhydrous Na2SO4 and concentrated under reduced pressure. It was purified by chromatography using petroleum ether:EtOAc (3:2) to give amprenavir 1 (0.04 g, 90%). IR: (CHCl3, cm-1): υmax 757, 1090, 1149, 1316, 1504, 1597, 1633, 1705, 2960, 3371; 1H NMR (200 MHz, CDCl3): δ 0.86 (d, J = 5.7 Hz, 3H), 0.90 (d, J = 6.6 Hz, 3H), 1.78-2.21 (m, 3H), 2.75-3.11 (m, 6H), 3.58-4.11 (m, 7H), 4.25 (s, 2H), 5.01 (br s, 1H), 5.07 (br s, 1H), 6.65 (d, J = 8.4 Hz, 2H), 7.20-7.28 (m, 5H), 7.51 (d, J = 8.4 Hz, 2H); 13C NMR (50 MHz, CDCl3): δ 19.9, 20.2, 27.3, 32.8, 35.4, 35.7, 53.8, 55.0, 58.6, 66.8, 72.6, 73.2, 75.3, 114.0, 125.9, 126.5, 128.4, 129.5, 137.7, 150.9, 155.9; Anal. Calcd for C25H35N3O6S: C, 59.39; H, 6.98; N, 8.31; S, 6.34. Found: C, 59.36; H, 6.81; N, 8.25; S, 6.29.
90%	With tin(II) chloride dihdyrate In ethyl acetate at 70℃; for 1h;	11 Synthesis of Amprenavir (1) Example 11 Synthesis of Amprenavir (1) To a solution of carbamate nitro derivative 15 (0.05 g, 0.09 mmol) in 2 mL of EtOAc was added SnCl2.2H2O (0.1 g, 0.5 mmol) at 70° C. The reaction mixture was heated for 1 h until starting material disappeared and the solution cooled to room temperature. It was then poured into saturated aq. NaHCO3 solution and extracted with EtOAc. The organic extract was dried over anhyd. Na2SO4 and concentrated under reduced pressure. It was purified over chromatography using petroleum ether:EtOAc (3:2) to give amprenavir 1 (0.04 g, 90%). IR: (CHCl3, cm-1): υmax 757, 1090, 1149, 1316, 1504, 1597, 1633, 1705, 2960, 3371; 1H NMR (200 MHz, CDC3): δ 0.86 (d, J=5.7 Hz, 3H), 0.90 (d, J=6.6 Hz, 3H), 1.78-2.21 (m, 3H), 235-3.11 (m, 6H), 3.58-4.11 (m, 7H), 4.25 (s, 2H), 5.01 (br s, 1H), 5.07 (br s, 1H), 6.65 (d, J=8.4 Hz, 2H), 7.20-7.28 (m, 5H), 7.51 (d, J=8.4 Hz, 2H); 13C NMR (50 MHz, CDC3): δ 19.9, 20.2, 27.3, 32.8, 35.4, 35.7, 53.8, 55.0, 58.6, 66.8, 72.6, 73.2, 75.3, 114.0, 125.9, 126.5, 1280.4, 129.5, 137.7, 150.9, 155.9; Anal. Calcd for C25H35N3O6S: C, 59.39; H, 6.98; N, 8.31; S, 6.34. Found: C, 59.36; H, 6.81; N, 8.25; S, 6.29%.

Reference： [1]Kim; Bae; So; Yoo; Chang; Lee; Kang [Organic letters, 2001, vol. 3, # 15, p. 2349 - 2351]
[2]Location in patent: experimental part Gadakh, Sunita K.; Santhosh Reddy; Sudalai, Arumugam [Tetrahedron Asymmetry, 2012, vol. 23, # 11-12, p. 898 - 903]
[3]Current Patent Assignee: COUNCIL OF SCIENTIFIC AND INDUSTRIAL RESEARCH (IN) - US2015/11782, 2015, A1 Location in patent: Paragraph 0085

3
[ 98737-29-2 ]
[ 161814-49-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1.1: 90 percent / propan-2-ol / 5 h / 50 °C 2.1: 88 percent / Et₃N / CH₂Cl₂ / 12 h / 20 °C 3.1: HCl(g) / CH₂Cl₂ / 1.5 h 3.2: 85 percent / Et₃N / CH₂Cl₂ / 4 h / 20 °C 4.1: 90 percent / SnCl₂*2H₂O / ethyl acetate / 1 h / 70 °C

Reference： [1]Kim; Bae; So; Yoo; Chang; Lee; Kang [Organic letters, 2001, vol. 3, # 15, p. 2349 - 2351]

4
[ 160232-08-6 ]
[ 161814-49-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: 88 percent / Et₃N / CH₂Cl₂ / 12 h / 20 °C 2.1: HCl(g) / CH₂Cl₂ / 1.5 h 2.2: 85 percent / Et₃N / CH₂Cl₂ / 4 h / 20 °C 3.1: 90 percent / SnCl₂*2H₂O / ethyl acetate / 1 h / 70 °C

Reference： [1]Kim; Bae; So; Yoo; Chang; Lee; Kang [Organic letters, 2001, vol. 3, # 15, p. 2349 - 2351]

5
[ 326479-99-6 ]
[ 161814-49-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 8 steps 1.1: p-TsOHH₂O / CH₂Cl₂ 2.1: NaH / tetrahydrofuran 3.1: CuBrSMe₂ / tetrahydrofuran 4.1: p-TsOHH₂O 4.2: KOH / methanol 5.1: 90 percent / propan-2-ol / 5 h / 50 °C 6.1: 88 percent / Et₃N / CH₂Cl₂ / 12 h / 20 °C 7.1: HCl(g) / CH₂Cl₂ / 1.5 h 7.2: 85 percent / Et₃N / CH₂Cl₂ / 4 h / 20 °C 8.1: 90 percent / SnCl₂2H₂O / ethyl acetate / 1 h / 70 °C
	Multi-step reaction with 8 steps 1.1: 100 percent / imidazole; DMAP / dimethylformamide / 12 h / 50 °C 2.1: 100 percent / NaH / tetrahydrofuran / 5 h / 0 °C 3.1: 75 percent / CuBrMe₂S / toluene; tetrahydrofuran / -78 - -20 °C 4.1: Bu₄NF / tetrahydrofuran 5.1: 90 percent / propan-2-ol / 5 h / 50 °C 6.1: 88 percent / Et₃N / CH₂Cl₂ / 12 h / 20 °C 7.1: HCl(g) / CH₂Cl₂ / 1.5 h 7.2: 85 percent / Et₃N / CH₂Cl₂ / 4 h / 20 °C 8.1: 90 percent / SnCl₂2H₂O / ethyl acetate / 1 h / 70 °C

Reference： [1]Kim; Bae; So; Yoo; Chang; Lee; Kang [Organic letters, 2001, vol. 3, # 15, p. 2349 - 2351]
[2]Kim; Bae; So; Yoo; Chang; Lee; Kang [Organic letters, 2001, vol. 3, # 15, p. 2349 - 2351]

6
[ 191226-98-9 ]
[ 161814-49-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: HCl(g) / CH₂Cl₂ / 1.5 h 1.2: 85 percent / Et₃N / CH₂Cl₂ / 4 h / 20 °C 2.1: 90 percent / SnCl₂*2H₂O / ethyl acetate / 1 h / 70 °C

Reference： [1]Kim; Bae; So; Yoo; Chang; Lee; Kang [Organic letters, 2001, vol. 3, # 15, p. 2349 - 2351]

7
[ 326480-01-7 ]
[ 161814-49-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 6 steps 1.1: 75 percent / CuBrMe₂S / toluene; tetrahydrofuran / -78 - -20 °C 2.1: Bu₄NF / tetrahydrofuran 3.1: 90 percent / propan-2-ol / 5 h / 50 °C 4.1: 88 percent / Et₃N / CH₂Cl₂ / 12 h / 20 °C 5.1: HCl(g) / CH₂Cl₂ / 1.5 h 5.2: 85 percent / Et₃N / CH₂Cl₂ / 4 h / 20 °C 6.1: 90 percent / SnCl₂2H₂O / ethyl acetate / 1 h / 70 °C

Reference： [1]Kim; Bae; So; Yoo; Chang; Lee; Kang [Organic letters, 2001, vol. 3, # 15, p. 2349 - 2351]

8
[ 357604-37-6 ]
[ 161814-49-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 6 steps 1.1: CuBrSMe₂ / tetrahydrofuran 2.1: p-TsOHH₂O 2.2: KOH / methanol 3.1: 90 percent / propan-2-ol / 5 h / 50 °C 4.1: 88 percent / Et₃N / CH₂Cl₂ / 12 h / 20 °C 5.1: HCl(g) / CH₂Cl₂ / 1.5 h 5.2: 85 percent / Et₃N / CH₂Cl₂ / 4 h / 20 °C 6.1: 90 percent / SnCl₂*2H₂O / ethyl acetate / 1 h / 70 °C

Reference： [1]Kim; Bae; So; Yoo; Chang; Lee; Kang [Organic letters, 2001, vol. 3, # 15, p. 2349 - 2351]

9
[ 326480-00-6 ]
[ 161814-49-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 7 steps 1.1: 100 percent / NaH / tetrahydrofuran / 5 h / 0 °C 2.1: 75 percent / CuBrMe₂S / toluene; tetrahydrofuran / -78 - -20 °C 3.1: Bu₄NF / tetrahydrofuran 4.1: 90 percent / propan-2-ol / 5 h / 50 °C 5.1: 88 percent / Et₃N / CH₂Cl₂ / 12 h / 20 °C 6.1: HCl(g) / CH₂Cl₂ / 1.5 h 6.2: 85 percent / Et₃N / CH₂Cl₂ / 4 h / 20 °C 7.1: 90 percent / SnCl₂2H₂O / ethyl acetate / 1 h / 70 °C

Reference： [1]Kim; Bae; So; Yoo; Chang; Lee; Kang [Organic letters, 2001, vol. 3, # 15, p. 2349 - 2351]

10
[ 357604-36-5 ]
[ 161814-49-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 7 steps 1.1: NaH / tetrahydrofuran 2.1: CuBrSMe₂ / tetrahydrofuran 3.1: p-TsOHH₂O 3.2: KOH / methanol 4.1: 90 percent / propan-2-ol / 5 h / 50 °C 5.1: 88 percent / Et₃N / CH₂Cl₂ / 12 h / 20 °C 6.1: HCl(g) / CH₂Cl₂ / 1.5 h 6.2: 85 percent / Et₃N / CH₂Cl₂ / 4 h / 20 °C 7.1: 90 percent / SnCl₂*2H₂O / ethyl acetate / 1 h / 70 °C

Reference： [1]Kim; Bae; So; Yoo; Chang; Lee; Kang [Organic letters, 2001, vol. 3, # 15, p. 2349 - 2351]

11
[ 357604-38-7 ]
[ 161814-49-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 5 steps 1.1: p-TsOHH₂O 1.2: KOH / methanol 2.1: 90 percent / propan-2-ol / 5 h / 50 °C 3.1: 88 percent / Et₃N / CH₂Cl₂ / 12 h / 20 °C 4.1: HCl(g) / CH₂Cl₂ / 1.5 h 4.2: 85 percent / Et₃N / CH₂Cl₂ / 4 h / 20 °C 5.1: 90 percent / SnCl₂2H₂O / ethyl acetate / 1 h / 70 °C

Reference： [1]Kim; Bae; So; Yoo; Chang; Lee; Kang [Organic letters, 2001, vol. 3, # 15, p. 2349 - 2351]

12
[ 326480-02-8 ]
[ 161814-49-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 5 steps 1.1: Bu₄NF / tetrahydrofuran 2.1: 90 percent / propan-2-ol / 5 h / 50 °C 3.1: 88 percent / Et₃N / CH₂Cl₂ / 12 h / 20 °C 4.1: HCl(g) / CH₂Cl₂ / 1.5 h 4.2: 85 percent / Et₃N / CH₂Cl₂ / 4 h / 20 °C 5.1: 90 percent / SnCl₂*2H₂O / ethyl acetate / 1 h / 70 °C

Reference： [1]Kim; Bae; So; Yoo; Chang; Lee; Kang [Organic letters, 2001, vol. 3, # 15, p. 2349 - 2351]

13
[ 136465-89-9 ]
[ 161814-49-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: propan-2-ol / 12 h / 80 °C 2: aq. NaHCO₃ 3: H₂ / 10percent Pd/C / ethyl acetate 4: Et₃N / CH₂Cl₂ / 12 h / 23 °C
	Multi-step reaction with 5 steps 1.1: isopropyl alcohol / 5 h / 50 °C 2.1: triethylamine / dichloromethane / 12.5 h / 0 - 20 °C 3.1: triphenylphosphine / tetrahydrofuran / 0.5 h / 25 °C 3.2: 29 h 4.1: triethylamine / dichloromethane / 2 h / 25 °C 5.1: tin(II) chloride dihdyrate / ethyl acetate / 1 h / 70 °C
	Multi-step reaction with 5 steps 1.1: isopropyl alcohol / 5 h / 50 °C 2.1: triethylamine / dichloromethane / 12.5 h / 0 - 20 °C 3.1: triphenylphosphine / tetrahydrofuran / 0.5 h / 25 °C 3.2: 29 h 4.1: triethylamine / dichloromethane / 2 h / 20 °C 5.1: tin(II) chloride dihdyrate / ethyl acetate / 1 h / 70 °C

Reference： [1]Ghosh, Arun K.; Kincaid, John F.; Cho, Wonhwa; Walters, D. Eric; Krishnan; Hussain, Khaja Azhar; Koo, Yumee; Cho, Hanna; Rudall, Clare; Holland, Louis; Buthod, Jim [Bioorganic and Medicinal Chemistry Letters, 1998, vol. 8, # 6, p. 687 - 690]
[2]Gadakh, Sunita K.; Santhosh Reddy; Sudalai, Arumugam [Tetrahedron Asymmetry, 2012, vol. 23, # 11-12, p. 898 - 903]
[3]Current Patent Assignee: COUNCIL OF SCIENTIFIC AND INDUSTRIAL RESEARCH (IN) - US2015/11782, 2015, A1

14
[ 206361-96-8 ]
[ 161814-49-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: aq. NaHCO₃ 2: H₂ / 10percent Pd/C / ethyl acetate 3: Et₃N / CH₂Cl₂ / 12 h / 23 °C
	Multi-step reaction with 4 steps 1.1: triethylamine / dichloromethane / 12.5 h / 0 - 20 °C 2.1: triphenylphosphine / tetrahydrofuran / 0.5 h / 25 °C 2.2: 29 h 3.1: triethylamine / dichloromethane / 2 h / 25 °C 4.1: tin(II) chloride dihdyrate / ethyl acetate / 1 h / 70 °C
	Multi-step reaction with 4 steps 1.1: triethylamine / dichloromethane / 12.5 h / 0 - 20 °C 2.1: triphenylphosphine / tetrahydrofuran / 0.5 h / 25 °C 2.2: 29 h 3.1: triethylamine / dichloromethane / 2 h / 20 °C 4.1: tin(II) chloride dihdyrate / ethyl acetate / 1 h / 70 °C

15
[ 1394027-31-6 ]
[ 161814-49-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: H₂ / 10percent Pd/C / ethyl acetate 2: Et₃N / CH₂Cl₂ / 12 h / 23 °C
	Multi-step reaction with 3 steps 1.1: triphenylphosphine / tetrahydrofuran / 0.5 h / 25 °C 1.2: 29 h 2.1: triethylamine / dichloromethane / 2 h / 25 °C 3.1: tin(II) chloride dihdyrate / ethyl acetate / 1 h / 70 °C
	Multi-step reaction with 3 steps 1.1: triphenylphosphine / tetrahydrofuran / 0.5 h / 25 °C 1.2: 29 h 2.1: triethylamine / dichloromethane / 2 h / 20 °C 3.1: tin(II) chloride dihdyrate / ethyl acetate / 1 h / 70 °C

Yield	Reaction Conditions	Operation in experiment
80%		1 Example 1 Product from the above stage (80.0 g, 149.4 mmol) was hydrogenated in isopropanol (880 ml) with 5% palladium on carbon (16 g, of a wet paste) and hydrogen pressure (approx 0.5 to 1.5 bar) at 25-50° C. for approximately 5 hours. The mixture was cooled and the catalyst removed by filtration. The solution was distilled to a volume of approximately 320 ml and water (80 ml) was added. This solution was divided into two for the crystallisation step. To half of the above solution, decolourising charcoal (2 g) was added, the mixture stirred at approximately 32° C. for 4 hours, then filtered. The filtercake was washed with isopropanol (20 ml) then further water (40 ml) was added to the filtrate. The solution was seeded to induce crystallisation and stirred for 5 hours. Water (130 ml) was added slowly over 1 hour then the mixture was stirred for 4 hours. The resultant slurry was cooled to approximately 20° C. and the product was isolated by filtration and washed with a 1:4 mixture of isopropano/water (120 ml). The product was dried at approximately 50° C., under vacuum, for approximately 12 hours to give (3S)-tetrahydro-3-furyl N-[(1S,2R)-3-(4-amino-N-isobutylbenzenesulphonamido)-1-benzyl-2-hydroxypropyl] carbamate (30.3 g; 80% of theory yield). NMR: 1H NMR (300 Mhz, dmso-d6): 7.39(2H, d, J=9 Hz), 7.18(6H, m), 6.60(2H, d, J=9 Hz), 6.00(2H, s), 4.99(1H, d, J=6 Hz), 4.93(1H, ddt), 3.64(5H, m), 3.34(1H, m), 3.28(1H, dd, J=14 Hz and 3 Hz), 3.01(1H, m, J=14 Hz and 3 Hz), 2.91(1H, m), 2.66(2H, m), 2.50(1H, m), 2.05(1H, m), 1.94(1H, m), 1.78(1H, m), 0.81(6H, dd, J=16 Hz and 7 Hz). m/z: 506.2(M+H+)
		IF "YES”: Are you taking any of the following? a. Amprenavir b. Atazanavir c. Delavirdine d. Fosamprenavir e. Indinavir f. Nelfinavir

17
[ CAS Unavailable ]
[ 161814-49-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 7 steps 1.1: potassium carbonate / methanol / 1 h / 0 - 25 °C 2.1: (acetao)(aqua)(S,S)-N,N′-bis(3,5-di-tert-butylsalicylidene-1,2-cyclohexanediamino)-cobalt(III); water / tetrahydrofuran / 14 h / 0 - 25 °C 3.1: isopropyl alcohol / 5 h / 50 °C 4.1: triethylamine / dichloromethane / 12.5 h / 0 - 20 °C 5.1: triphenylphosphine / tetrahydrofuran / 0.5 h / 25 °C 5.2: 29 h 6.1: triethylamine / dichloromethane / 2 h / 25 °C 7.1: tin(II) chloride dihdyrate / ethyl acetate / 1 h / 70 °C
	Multi-step reaction with 7 steps 1.1: potassium carbonate / methanol / 1 h / 0 - 25 °C 2.1: water / tetrahydrofuran / 14 h / 0 - 25 °C / Resolution of racemate 3.1: isopropyl alcohol / 5 h / 50 °C 4.1: triethylamine / dichloromethane / 12.5 h / 0 - 20 °C 5.1: triphenylphosphine / tetrahydrofuran / 0.5 h / 25 °C 5.2: 29 h 6.1: triethylamine / dichloromethane / 2 h / 20 °C 7.1: tin(II) chloride dihdyrate / ethyl acetate / 1 h / 70 °C

Reference： [1]Gadakh, Sunita K.; Santhosh Reddy; Sudalai, Arumugam [Tetrahedron Asymmetry, 2012, vol. 23, # 11-12, p. 898 - 903]
[2]Current Patent Assignee: COUNCIL OF SCIENTIFIC AND INDUSTRIAL RESEARCH (IN) - US2015/11782, 2015, A1

18
[ 2165930-06-1 ]
[ 161814-49-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 6 steps 1.1: (acetao)(aqua)(S,S)-N,N′-bis(3,5-di-tert-butylsalicylidene-1,2-cyclohexanediamino)-cobalt(III); water / tetrahydrofuran / 14 h / 0 - 25 °C 2.1: isopropyl alcohol / 5 h / 50 °C 3.1: triethylamine / dichloromethane / 12.5 h / 0 - 20 °C 4.1: triphenylphosphine / tetrahydrofuran / 0.5 h / 25 °C 4.2: 29 h 5.1: triethylamine / dichloromethane / 2 h / 25 °C 6.1: tin(II) chloride dihdyrate / ethyl acetate / 1 h / 70 °C
	Multi-step reaction with 6 steps 1.1: water / tetrahydrofuran / 14 h / 0 - 25 °C / Resolution of racemate 2.1: isopropyl alcohol / 5 h / 50 °C 3.1: triethylamine / dichloromethane / 12.5 h / 0 - 20 °C 4.1: triphenylphosphine / tetrahydrofuran / 0.5 h / 25 °C 4.2: 29 h 5.1: triethylamine / dichloromethane / 2 h / 20 °C 6.1: tin(II) chloride dihdyrate / ethyl acetate / 1 h / 70 °C

19
[ 1466-22-4 ]
[ 161814-49-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 11 steps 1.1: lithium aluminium tetrahydride; aluminum (III) chloride / diethyl ether / 1 h / 0 °C / Inert atmosphere 1.2: Cooling with ice 2.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 8 h / 0 °C 3.1: titanium(IV) isopropylate; trimethylsilylazide / benzene / 0.25 h / 70 °C / Inert atmosphere 4.1: dmap; di(n-butyl)tin oxide; triethylamine / dichloromethane / 3 h / 0 - 20 °C 5.1: potassium carbonate / methanol / 1 h / 0 - 25 °C 6.1: (acetao)(aqua)(S,S)-N,N′-bis(3,5-di-tert-butylsalicylidene-1,2-cyclohexanediamino)-cobalt(III); water / tetrahydrofuran / 14 h / 0 - 25 °C 7.1: isopropyl alcohol / 5 h / 50 °C 8.1: triethylamine / dichloromethane / 12.5 h / 0 - 20 °C 9.1: triphenylphosphine / tetrahydrofuran / 0.5 h / 25 °C 9.2: 29 h 10.1: triethylamine / dichloromethane / 2 h / 25 °C 11.1: tin(II) chloride dihdyrate / ethyl acetate / 1 h / 70 °C
	Multi-step reaction with 11 steps 1.1: aluminum (III) chloride; lithium aluminium tetrahydride / diethyl ether / 1.25 h / 0 °C / Inert atmosphere 2.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 8 h / 0 °C 3.1: trimethylsilylazide; titanium(IV) isopropylate / benzene / 0.25 h / Inert atmosphere; Reflux 4.1: triethylamine; di(n-butyl)tin oxide; dmap / dichloromethane / 3 h / 0 - 20 °C 5.1: potassium carbonate / methanol / 1 h / 0 - 25 °C 6.1: water / tetrahydrofuran / 14 h / 0 - 25 °C / Resolution of racemate 7.1: isopropyl alcohol / 5 h / 50 °C 8.1: triethylamine / dichloromethane / 12.5 h / 0 - 20 °C 9.1: triphenylphosphine / tetrahydrofuran / 0.5 h / 25 °C 9.2: 29 h 10.1: triethylamine / dichloromethane / 2 h / 20 °C 11.1: tin(II) chloride dihdyrate / ethyl acetate / 1 h / 70 °C

20
[ 49676-93-9 ]
[ 161814-49-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 10 steps 1.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 8 h / 0 °C 2.1: titanium(IV) isopropylate; trimethylsilylazide / benzene / 0.25 h / 70 °C / Inert atmosphere 3.1: dmap; di(n-butyl)tin oxide; triethylamine / dichloromethane / 3 h / 0 - 20 °C 4.1: potassium carbonate / methanol / 1 h / 0 - 25 °C 5.1: (acetao)(aqua)(S,S)-N,N′-bis(3,5-di-tert-butylsalicylidene-1,2-cyclohexanediamino)-cobalt(III); water / tetrahydrofuran / 14 h / 0 - 25 °C 6.1: isopropyl alcohol / 5 h / 50 °C 7.1: triethylamine / dichloromethane / 12.5 h / 0 - 20 °C 8.1: triphenylphosphine / tetrahydrofuran / 0.5 h / 25 °C 8.2: 29 h 9.1: triethylamine / dichloromethane / 2 h / 25 °C 10.1: tin(II) chloride dihdyrate / ethyl acetate / 1 h / 70 °C
	Multi-step reaction with 10 steps 1.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 8 h / 0 °C 2.1: trimethylsilylazide; titanium(IV) isopropylate / benzene / 0.25 h / Inert atmosphere; Reflux 3.1: triethylamine; di(n-butyl)tin oxide; dmap / dichloromethane / 3 h / 0 - 20 °C 4.1: potassium carbonate / methanol / 1 h / 0 - 25 °C 5.1: water / tetrahydrofuran / 14 h / 0 - 25 °C / Resolution of racemate 6.1: isopropyl alcohol / 5 h / 50 °C 7.1: triethylamine / dichloromethane / 12.5 h / 0 - 20 °C 8.1: triphenylphosphine / tetrahydrofuran / 0.5 h / 25 °C 8.2: 29 h 9.1: triethylamine / dichloromethane / 2 h / 20 °C 10.1: tin(II) chloride dihdyrate / ethyl acetate / 1 h / 70 °C

21
[ 128575-26-8 ]
[ 161814-49-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 9 steps 1.1: titanium(IV) isopropylate; trimethylsilylazide / benzene / 0.25 h / 70 °C / Inert atmosphere 2.1: dmap; di(n-butyl)tin oxide; triethylamine / dichloromethane / 3 h / 0 - 20 °C 3.1: potassium carbonate / methanol / 1 h / 0 - 25 °C 4.1: (acetao)(aqua)(S,S)-N,N′-bis(3,5-di-tert-butylsalicylidene-1,2-cyclohexanediamino)-cobalt(III); water / tetrahydrofuran / 14 h / 0 - 25 °C 5.1: isopropyl alcohol / 5 h / 50 °C 6.1: triethylamine / dichloromethane / 12.5 h / 0 - 20 °C 7.1: triphenylphosphine / tetrahydrofuran / 0.5 h / 25 °C 7.2: 29 h 8.1: triethylamine / dichloromethane / 2 h / 25 °C 9.1: tin(II) chloride dihdyrate / ethyl acetate / 1 h / 70 °C
	Multi-step reaction with 9 steps 1.1: trimethylsilylazide; titanium(IV) isopropylate / benzene / 0.25 h / Inert atmosphere; Reflux 2.1: triethylamine; di(n-butyl)tin oxide; dmap / dichloromethane / 3 h / 0 - 20 °C 3.1: potassium carbonate / methanol / 1 h / 0 - 25 °C 4.1: water / tetrahydrofuran / 14 h / 0 - 25 °C / Resolution of racemate 5.1: isopropyl alcohol / 5 h / 50 °C 6.1: triethylamine / dichloromethane / 12.5 h / 0 - 20 °C 7.1: triphenylphosphine / tetrahydrofuran / 0.5 h / 25 °C 7.2: 29 h 8.1: triethylamine / dichloromethane / 2 h / 20 °C 9.1: tin(II) chloride dihdyrate / ethyl acetate / 1 h / 70 °C

22
[ 1394027-30-5 ]
[ 161814-49-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 8 steps 1.1: dmap; di(n-butyl)tin oxide; triethylamine / dichloromethane / 3 h / 0 - 20 °C 2.1: potassium carbonate / methanol / 1 h / 0 - 25 °C 3.1: (acetao)(aqua)(S,S)-N,N′-bis(3,5-di-tert-butylsalicylidene-1,2-cyclohexanediamino)-cobalt(III); water / tetrahydrofuran / 14 h / 0 - 25 °C 4.1: isopropyl alcohol / 5 h / 50 °C 5.1: triethylamine / dichloromethane / 12.5 h / 0 - 20 °C 6.1: triphenylphosphine / tetrahydrofuran / 0.5 h / 25 °C 6.2: 29 h 7.1: triethylamine / dichloromethane / 2 h / 25 °C 8.1: tin(II) chloride dihdyrate / ethyl acetate / 1 h / 70 °C
	Multi-step reaction with 8 steps 1.1: triethylamine; di(n-butyl)tin oxide; dmap / dichloromethane / 3 h / 0 - 20 °C 2.1: potassium carbonate / methanol / 1 h / 0 - 25 °C 3.1: water / tetrahydrofuran / 14 h / 0 - 25 °C / Resolution of racemate 4.1: isopropyl alcohol / 5 h / 50 °C 5.1: triethylamine / dichloromethane / 12.5 h / 0 - 20 °C 6.1: triphenylphosphine / tetrahydrofuran / 0.5 h / 25 °C 6.2: 29 h 7.1: triethylamine / dichloromethane / 2 h / 20 °C 8.1: tin(II) chloride dihdyrate / ethyl acetate / 1 h / 70 °C

23
[ 138499-08-8 ]
[ CAS Unavailable ]
[ 161814-49-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: triethylamine / dichloromethane / 2 h / 25 °C 2: tin(II) chloride dihdyrate / ethyl acetate / 1 h / 70 °C
	Multi-step reaction with 2 steps 1: triethylamine / dichloromethane / 2 h / 20 °C 2: tin(II) chloride dihdyrate / ethyl acetate / 1 h / 70 °C

24
[ 98-74-8 ]
[ 161814-49-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1.1: triethylamine / dichloromethane / 12.5 h / 0 - 20 °C 2.1: triphenylphosphine / tetrahydrofuran / 0.5 h / 25 °C 2.2: 29 h 3.1: triethylamine / dichloromethane / 2 h / 25 °C 4.1: tin(II) chloride dihdyrate / ethyl acetate / 1 h / 70 °C
	Multi-step reaction with 4 steps 1.1: triethylamine / dichloromethane / 12.5 h / 0 - 20 °C 2.1: triphenylphosphine / tetrahydrofuran / 0.5 h / 25 °C 2.2: 29 h 3.1: triethylamine / dichloromethane / 2 h / 20 °C 4.1: tin(II) chloride dihdyrate / ethyl acetate / 1 h / 70 °C

25
[ 108-24-7 ]
[ 161814-49-9 ]
[ 1347052-12-3 ]

Yield	Reaction Conditions	Operation in experiment
	With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃; for 12h;

Reference： [1]Samizadeh, Mahta; Zhang, Xiaoping; Gunaseelan, Simi; Nelson, Antoinette G.; Palombo, Matthew S.; Myers, Daniel R.; Singh, Yashveer; Ganapathi, Usha; Szekely, Zoltan; Sinko, Patrick J. [Drug Delivery and Translational Research, 2016, vol. 6, # 1, p. 1 - 16]

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Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
P102	Keep out of reach of children.
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Code	Phrase
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P231	Handle under inert gas.
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P233	Keep container tightly closed.
P234	Keep only in original container.
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P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
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P231 + P232	Handle under inert gas. Protect from moisture.
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Code	Phrase
P301	IF SWALLOWED:
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P320
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P321
P322
P330	Rinse mouth.
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P335	Brush off loose particles from skin.
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P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
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P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
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H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
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H226	Flammable liquid and vapour
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H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
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H351	Suspected of causing cancer
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H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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