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[ CAS No. 23165-29-9 ] {[proInfo.proName]}

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Chemical Structure| 23165-29-9
Chemical Structure| 23165-29-9
Structure of 23165-29-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 23165-29-9 ]

CAS No. :23165-29-9 MDL No. :MFCD00040838
Formula : C9H3F6NS Boiling Point : -
Linear Structure Formula :- InChI Key :FXOSSGVJGGNASE-UHFFFAOYSA-N
M.W : 271.18 Pubchem ID :2733395
Synonyms :

Calculated chemistry of [ 23165-29-9 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 7.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.13
TPSA : 44.45 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.56
Log Po/w (XLOGP3) : 5.65
Log Po/w (WLOGP) : 6.76
Log Po/w (MLOGP) : 5.27
Log Po/w (SILICOS-IT) : 5.61
Consensus Log Po/w : 5.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.14
Solubility : 0.00195 mg/ml ; 0.00000718 mol/l
Class : Moderately soluble
Log S (Ali) : -6.35
Solubility : 0.000122 mg/ml ; 0.000000449 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -4.37
Solubility : 0.0116 mg/ml ; 0.000043 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.21

Safety of [ 23165-29-9 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P280-P301+P310+P330-P304+P340+P312-P305+P351+P338-P337+P313 UN#:2206
Hazard Statements:H301-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 23165-29-9 ]

* 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.

  • Upstream synthesis route of [ 23165-29-9 ]
  • Downstream synthetic route of [ 23165-29-9 ]

[ 23165-29-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 23165-29-9 ]
  • [ 328-74-5 ]
YieldReaction ConditionsOperation in experiment
187 mg With triethylamine In dichloromethane; chloroform General procedure: To a ice cooled solution of N-Boc-aminoacid (L-tertleucine, L-Leu, L-Val, L-Phe, L-Ala) 1mmol in DCM 10 ml, HOBt hydrate (0.153 g, 1 mmol) and DCC (0.205 g, 1 mmol) was added. Reaction mixture was stirred at 0°C through 30 minutes, and amine 7 a-g (2 mmol) was added. Resulting reaction mixture was stirred for 12 h and allowed to warm to room temperature. Then a few drops of acetic acid was added, solvents was removed under reduced pressure. Residue was dissolved in AcOEt and cooled to 4°C, precipitate of urea was removed by filtration. Organic phase was washed with aqueous solution of KHSO4 (10percent, 20ml) followed by aqueous solution of NaHCO3 (5percent, 20ml) and dried with MgSO4. Solvents were removed under reduced pressure and residue was dissolved in 10ml mixture of TFA:DCM (1:1). Progress of N-deprotection was monitored with TLC. Then mixture of TFA:DCM was evaporated and trifluoroacetate salt was dissolved in DCM 10 ml. To a resulted mixture NEt3 (0.303 g, 3 mmol) and chloroform solution of isothiocyanate 9a,b[2] was added dropwise. After completion of the reaction, the solvent was removed under vacuum, and the residue was purified with flash column chromatography. (S)-N-benzyl-2-(3-(3,5-bis(trifluoromethyl)phenyl)thioureido)-3,3-dimethylbutanamide (10a)Purification by flash column chromatography, (EtOAc/Hex, gradient elution 1:5 to 1:3),(187 mg, 38percent over two steps). white solid; mp 149–151 °C; [α]D26 −12.5° (c 0.4,CHCl3); 1H NMR (500 MHz, C6D6) δ 8.60 (s, 1H), 8.06 (d, J 9.2 Hz, 1H), 7.99 (s, 2H),7.42 (s, 1H), 6.96–6.90 (m, 4H), 6.89–6.84 (m, 1H), 5.51 (s, 1H), 5.02 (d, J 9.2 Hz,1H), 4.08 (dd, J2 14.7 Hz, J3 6.4 Hz, 1H), 3.88 (dd, J2 14.7 Hz, J3 5.3 Hz, 1H),0.97 (s, 9H); 13C NMR (CDCl3, 100 MHz): δ 181.9, 172.1, 139.9, 136.2, 131.7 (q, JC–F 33.3 Hz), 128.8, 127.9, 127.6, 124.2 (m), 123.0 (q, JC–F 271.1 Hz), 118.5 (m), 66.4, 44.2,35.1, 27.2; HRMS (ESI): m/z [MNa] calcd for C22H23F6N3OSNa: 514.1364; found:514.1368.
Reference: [1] Synthetic Communications, 2018, vol. 48, # 1, p. 14 - 25
  • 2
  • [ 1048692-59-6 ]
  • [ 23165-29-9 ]
  • [ 1048692-60-9 ]
Reference: [1] Chemistry - A European Journal, 2008, vol. 14, # 17, p. 5116 - 5119
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