[ CAS No. 114873-02-8 ] {[proInfo.proName]}

Name: 114873-02-8|(S)-2-((tert-Butoxycarbonyl)amino)-3-(2-chlorophenyl)propanoic acid|97%
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Quality Control of [ 114873-02-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 114873-02-8 ]

SDS Specification

Alternatived Products of [ 114873-02-8 ]

Product Details of [ 114873-02-8 ]

CAS No. :	114873-02-8	MDL No. :	MFCD00672514
Formula :	C₁₄H₁₈ClNO₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TUUQJNHCVFJMPU-NSHDSACASA-N
M.W :	299.75	Pubchem ID :	2761463
Synonyms :

Calculated chemistry of [ 114873-02-8 ]

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	76.35
TPSA :	75.63 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	3.14
Log Po/w (WLOGP) :	2.86
Log Po/w (MLOGP) :	2.49
Log Po/w (SILICOS-IT) :	2.3
Consensus Log Po/w :	2.63

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.44
Solubility :	0.11 mg/ml ; 0.000366 mol/l
Class :	Soluble
Log S (Ali) :	-4.4
Solubility :	0.012 mg/ml ; 0.00004 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.78
Solubility :	0.0496 mg/ml ; 0.000166 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.9

Safety of [ 114873-02-8 ]

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

Application In Synthesis of [ 114873-02-8 ]

* 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 [ 114873-02-8 ]

[ 114873-02-8 ] Synthesis Path-Downstream 1~10

1
[ 98946-18-0 ]
[ 114873-02-8 ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
	In dichloromethane; cyclohexane at 20℃; for 48h;

Reference： [1]Pender; Wu; Axelsen; Cooperman [Journal of Medicinal Chemistry, 2001, vol. 44, # 1, p. 36 - 46]

2
[ 108-00-9 ]
[ 114873-02-8 ]
[ 608527-07-7 ]

Yield	Reaction Conditions	Operation in experiment
66%	With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃; for 1h;

Reference： [1]Sprout, Christopher M.; Seto, Christopher T. [Journal of Organic Chemistry, 2003, vol. 68, # 20, p. 7788 - 7794]

3
[ 342395-22-6 ]
[ CAS Unavailable ]
[ CAS Unavailable ]
[ 114873-02-8 ]
[ 343833-77-2 ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: 1-(6-phenylhexyl)-4-piperidone; Rink-isonitrile resin; propylamine; N^α-[(tert-butoxy)carbonyl]-2-(chloro)-L-phenylalanine In tetrahydrofuran; methanol; chloroform at 65℃; for 18h; Stage #2: With 2,6-dimethylpyridine; trimethylsilyl trifluoromethanesulfonate In dichloromethane at 20℃; for 0.5h; Stage #3: With acetic acid In toluene at 90℃; for 16h;

Reference： [1]Habashita, Hiromu; Kokubo, Masaya; Hamano, Shin-ichi; Hamanaka, Nobuyuki; Toda, Masaaki; Shibayama, Shiro; Tada, Hideaki; Sagawa, Kenji; Fukushima, Daikichi; Maeda, Kenji; Mitsuya, Hiroaki [Journal of Medicinal Chemistry, 2006, vol. 49, # 14, p. 4145 - 4152]

4
[ 114873-02-8 ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: CH₂Cl₂; cyclohexane / 48 h / 20 °C 2: HCl / dioxane; ethyl acetate / 20 °C

Reference： [1]Pender; Wu; Axelsen; Cooperman [Journal of Medicinal Chemistry, 2001, vol. 44, # 1, p. 36 - 46]

5
[ 114873-02-8 ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: CH₂Cl₂; cyclohexane / 48 h / 20 °C 2: HCl / dioxane; ethyl acetate / 20 °C 3: HOBt; TEA; EDC / CH₂Cl₂ / 20 °C

Reference： [1]Pender; Wu; Axelsen; Cooperman [Journal of Medicinal Chemistry, 2001, vol. 44, # 1, p. 36 - 46]

6
[ 114873-02-8 ]
[ 944470-58-0 ]

Yield	Reaction Conditions	Operation in experiment
75%	Stage #1: N^α-[(tert-butoxy)carbonyl]-2-(chloro)-L-phenylalanine With borane-THF In tetrahydrofuran at 0℃; for 3.5h; Stage #2: With acetic acid In tetrahydrofuran; methanol	22a.A To a stirred solution at 0° C of 16.74 ml Of BH3 in THF (1.0 M solution, 16.74 mmol) is added (S)-Boc-2-chloro-phenylalanine (2508 mg, 8.37 mmol) in 5 ml dry THF over 30 minutes. The reaction is held at 0° C for 3 hours and then stopped with 25 ml of 10% acetic acid in methanol. The solution is concentrated in vacuo and the residue is dissolved in 100 ml ethyl acetate and washed with 100 ml of IN HCl, water, and IMNH4HCO3. The organic layer is dried over MgSO4 and concentrated in vacuo to provide tert- butyl [(lS)-l-(2-chlorobenzyl)-2-hydroxyethyl]carbamate (1.790 g, 75%). MS: 330.0[M+FA-H].

Reference： [1]Current Patent Assignee: PFIZER INC - WO2008/109613, 2008, A1 Location in patent: Page/Page column 193-194

7
[ 114873-02-8 ]
[ 74-88-4 ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
58%	With sodium hydrogencarbonate In N,N-dimethyl-formamide at 20℃; for 18h; Inert atmosphere;

Reference： [1]Meyer, Falco-Magnus; Liras, Spiros; Guzman-Perez, Angel; Perreault, Christian; Bian, Jianwei; James, Keith [Organic Letters, 2010, vol. 12, # 17, p. 3870 - 3873]

8
[ 666748-56-7 ]
[ 114873-02-8 ]
[ 1416469-05-0 ]

Yield	Reaction Conditions	Operation in experiment
	With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 1h;	B75 B75. tert-Butyl [(2S)-3-(2-chlorophenyl)-1 -{4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1 -oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2(1 H)-yl]piperidin-1 -yl}-1 -oxopropan-2-yl]carbamate; To a mixture of N-(tert-butoxycarbonyl)-2-chloro-L-phenylalanine (1.13 g) and DIPEA (1.94 g) in DCM (35 ml) was added (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(piperidin-4-yl)-4a,5,6,7,8,8a-hexahydro- phthalazin-1 (2H)-one hydrochloride (1.53g; compound B76)) and HBTU (2.84 g) and the reaction mixture was stirred for 1 h at RT. Afterwards a saturated aqueous sodium bicarbonate solution was added and the mixture was extracted twice with DCM. The combined organic phases were dried over magnesium sulphate and the organic layer was concentrated under reduced pressure. The resulting residue was purified by flash column chromatography [amino phase silica gel, eluent: Cyclohexane/EtOAc/ MeOH, 1/0/0 to 0/1/0 to 0/9/1 (v/v/v)] to give the title compound as a solid.MS: calc: Cas^CII^ , (653.22) found: [MH+] = 653.0; [MH+ - Boc] = 553.2; [MNa+] = 675.2

Reference： [1]Current Patent Assignee: ASTRAZENECA PLC - WO2012/171900, 2012, A1 Location in patent: Page/Page column 102

9
[ 666748-56-7 ]
[ 114873-02-8 ]
[ 1416469-05-0 ]

Yield	Reaction Conditions	Operation in experiment
	With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 1h;	B75. tert-Butyl [(2S)-3-(2-chlorophenyl)-1-{4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2(1H)-yl]piperidin-1-yl}-1-oxopropan-2-yl]carbamate To a mixture of N-(tert-butoxycarbonyl)-2-chloro-L-phenylalanine (1.13 g) and DIPEA (1.94 g) in DCM (35 ml) was added (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(piperidin-4-yl)-4a,5,6,7,8,8a-hexahydro-phthalazin-1(2H)-one hydrochloride (1.53 g; compound B76)) and HBTU (2.84 g) and the reaction mixture was stirred for 1 h at RT. Afterwards a saturated aqueous sodium bicarbonate solution was added and the mixture was extracted twice with DCM. The combined organic phases were dried over magnesium sulphate and the organic layer was concentrated under reduced pressure. The resulting residue was purified by flash column chromatography [amino phase silica gel, eluent: Cyclohexane/EtOAc/MeOH, 1/0/0 to 0/1/0 to 0/9/1 (v/v/v)] to give the title compound as a solid. [0626] MS: calc.: C35H45ClN4O6 (653.22) found: [MH+]=653.0; [MH+-Boc]=553.2; [MNa+]=675.2

Reference： [1]Current Patent Assignee: ASTRAZENECA PLC - US2014/112945, 2014, A1 Location in patent: Paragraph 0625; 0626

10
[ CAS Unavailable ]
[ 114873-02-8 ]
[ 851016-02-9 ]

Yield	Reaction Conditions	Operation in experiment
2.5 g	With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide at 25℃; for 1h;	2.1a Step 1a: (S)-tert-butyl 3-(2-chlorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2- ylcarbamate. A mixture of (S)-2-(tert-butoxycarbonylamino)-3-(2-chlorophenyl)propanoic acid (1.5 g, 5.0 mmol), piperidin-4-ol (505 mg, 5.0 mmol), HATU (2.85 g, 7.5 mmol), DIPEA (1.3 g, 10.0 mmol) in DMF (10 ml_) was stirred at 25 °C for 1 hour. The mixture was poured into brine (50 ml_), extracted with ethyl acetate (100 ml_*2). The combined organic phase was concentrated. The residue was purified by silica gel column chromatography (10% methanol in dichloromethane) to afford the target compound (2.5g) as a red-brown oil. LCMS (ESI) m/z:383.4/385.4 [M+H]+.
2.5 g	With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide at 25℃; for 1h;	2.1a Step 1a: (S)-tert-butyl 3-(2-chlorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2- ylcarbamate. A mixture of (S)-2-(tert-butoxycarbonylamino)-3-(2-chlorophenyl)propanoic acid (1.5 g, 5.0 mmol), piperidin-4-ol (505 mg, 5.0 mmol), HATU (2.85 g, 7.5 mmol), DIPEA (1.3 g, 10.0 mmol) in DMF (10 ml_) was stirred at 25 °C for 1 hour. The mixture was poured into brine (50 ml_), extracted with ethyl acetate (100 ml_*2). The combined organic phase was concentrated. The residue was purified by silica gel column chromatography (10% methanol in dichloromethane) to afford the target compound (2.5g) as a red-brown oil. LCMS (ESI) m/z:383.4/385.4 [M+H]+.

Reference： [1]Current Patent Assignee: YUMANITY THERAPEUTICS INC - WO2021/247893, 2021, A1 Location in patent: Page/Page column 53-54
[2]Current Patent Assignee: YUMANITY THERAPEUTICS INC - WO2021/247893, 2021, A1 Location in patent: Page/Page column 53-54

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[ 114873-02-8 ]

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[ CAS No. 114873-02-8 ] {[proInfo.proName]}

Quality Control of [ 114873-02-8 ]

Related Doc. of [ 114873-02-8 ]

Product Details of [ 114873-02-8 ]

Calculated chemistry of [ 114873-02-8 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 114873-02-8 ]

Application In Synthesis of [ 114873-02-8 ]

[ 114873-02-8 ] Synthesis Path-Downstream 1~10

Related Functional Groups of [ 114873-02-8 ]

Amino Acid Derivatives

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
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