Carbamic acid,N-[(1S,2S)-3-chloro-2-hydroxy-1-(phenylmethyl)propyl]-, phenylmethyl ester supplier

Name
(2S,3S)-3-(Benzyloxycarbonylamino)-1-chloro-2-hydroxy-4-phenylbutane
EINECS
CAS No. 128018-43-9
Article Data16
CAS DataBase
Density 1.232g/cm³
Solubility
Melting Point
Formula C₁₈H₂₀ClNO₃
Boiling Point 535.079 °C at 760 mmHg
Molecular Weight 333.815
Flash Point 277.406 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Carbamicacid, [(1S,2S)-3-chloro-2-hydroxy-1-(phenylmethyl)propyl]-, phenylmethyl ester(9CI);Carbamic acid, [3-chloro-2-hydroxy-1-(phenylmethyl)propyl]-,phenylmethyl ester, [S-(R*,R*)]-;(2S,3S)-3-(Benzyloxycarbonylamino)-1-chloro-2-hydroxy-4-phenylbutane;
PSA 62.05000
LogP 3.32820

Carbamic acid,N-[(1S,2S)-3-chloro-2-hydroxy-1-(phenylmethyl)propyl]-, phenylmethyl ester Specification

The Carbamic acid,N-[(1S,2S)-3-chloro-2-hydroxy-1-(phenylmethyl)propyl]-, phenylmethyl ester, with CAS registry number 128018-43-9, has the systematic name of benzyl [(1S,2S)-1-benzyl-3-chloro-2-hydroxypropyl]carbamate. Besides this, it is also called (2S,3S)-3-(Benzyloxycarbonylamino)-1-chloro-2-hydroxy-4-phenylbutane. And the chemical formula of this chemical is C₁₈H₂₀ClNO₃.

Physical properties of Carbamic acid,N-[(1S,2S)-3-chloro-2-hydroxy-1-(phenylmethyl)propyl]-, phenylmethyl ester: (1)ACD/LogP: 2.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 640; (6)ACD/BCF (pH 7.4): 640; (7)ACD/KOC (pH 5.5): 3551; (8)ACD/KOC (pH 7.4): 3551; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 58.56 Å²; (13)Index of Refraction: 1.583; (14)Molar Refractivity: 90.492 cm³; (15)Molar Volume: 270.921 cm³; (16)Polarizability: 35.874×10^-24cm³; (17)Surface Tension: 49.272 dyne/cm; (18)Density: 1.232 g/cm³; (19)Flash Point: 277.406 °C; (20)Enthalpy of Vaporization: 85.408 kJ/mol; (21)Boiling Point: 535.079 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: ClC[C@@H](O)[C@@H](NC(=O)OCc1ccccc1)Cc2ccccc2
(2)InChI: InChI=1/C18H20ClNO3/c19-12-17(21)16(11-14-7-3-1-4-8-14)20-18(22)23-13-15-9-5-2-6-10-15/h1-10,16-17,21H,11-13H2,(H,20,22)/t16-,17+/m0/s1
(3)InChIKey: YNJAOKKAXVGEIH-DLBZAZTEBJ
(4)Std. InChI: InChI=1S/C18H20ClNO3/c19-12-17(21)16(11-14-7-3-1-4-8-14)20-18(22)23-13-15-9-5-2-6-10-15/h1-10,16-17,21H,11-13H2,(H,20,22)/t16-,17+/m0/s1
(5)Std. InChIKey: YNJAOKKAXVGEIH-DLBZAZTESA-N

Product Name

(2S,3S)-3-(Benzyloxycarbonylamino)-1-chloro-2-hydroxy-4-phenylbutane

Carbamic acid,N-[(1S,2S)-3-chloro-2-hydroxy-1-(phenylmethyl)propyl]-, phenylmethyl ester Specification

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