CAS No.869468-32-6,N-[(1S)-3-Hydroxy-1-phenylpropyl]carbamic acid benzyl ester Suppliers

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Basic Information

Molecular Structure:
CAS No.:	869468-32-6
Name:	N-[(1S)-3-Hydroxy-1-phenylpropyl]carbamic acid benzyl ester
Article Data:	7

Formula:	C₁₇H₁₉NO₃
Molecular Weight:	285.343
Synonyms:	N-[(1S)-3-Hydroxy-1-phenylpropyl]carbamic acid phenylmethyl ester;
Density:	1.174 g/cm³
Boiling Point:	483.316 °C at 760 mmHg
Flash Point:	246.101 °C
PSA:	58.56000
LogP:	3.42740

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Specification

The IUPAC name of Benzyl [(1S)-3-hydroxy-1-phenylpropyl]carbamate is benzyl N-[(1S)-3-hydroxy-1-phenylpropyl]carbamate. With the CAS registry number 869468-32-6, it is also named as Cbz-S-3-amino-3-phenylpropan-1-ol. In addition, its molecular formula is C₁₇H₁₉NO₃ and molecular weight is 285.34.

The other characteristics of Benzyl [(1S)-3-hydroxy-1-phenylpropyl]carbamate can be summarized as: (1)ACD/LogP: 2.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 123; (6)ACD/BCF (pH 7.4): 123; (7)ACD/KOC (pH 5.5): 1093; (8)ACD/KOC (pH 7.4): 1093; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 58.56 Å²; (13)Index of Refraction: 1.582; (14)Molar Refractivity: 81.096 cm³; (15)Molar Volume: 243.025 cm³; (16)Polarizability: 32.149×10^-24cm³; (17)Surface Tension: 49.143 dyne/cm; (18)Density: 1.174 g/cm³; (19)Flash Point: 246.101 °C; (20)Enthalpy of Vaporization: 78.83 kJ/mol; (21)Boiling Point: 483.316 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(OCc1ccccc1)N[C@H](c2ccccc2)CCO
(2)InChI: InChI=1/C17H19NO3/c19-12-11-16(15-9-5-2-6-10-15)18-17(20)21-13-14-7-3-1-4-8-14/h1-10,16,19H,11-13H2,(H,18,20)/t16-/m0/s1
(3)InChIKey: LHJCROXNTSGDSP-INIZCTEOBS
(4)Std. InChI: InChI=1S/C17H19NO3/c19-12-11-16(15-9-5-2-6-10-15)18-17(20)21-13-14-7-3-1-4-8-14/h1-10,16,19H,11-13H2,(H,18,20)/t16-/m0/s1
(5)Std. InChIKey: LHJCROXNTSGDSP-INIZCTEOSA-N