(S)-tert-Butyl 3-oxo-1-phenylpropylcarbamate supplier

Name
(S)-tert-butyl 3-oxo-1-phenylpropylcarbamate
EINECS
CAS No. 135865-78-0
Article Data35
CAS DataBase
Density 1.075 g/cm³
Solubility
Melting Point
Formula C₁₄H₁₉NO₃
Boiling Point 371.9 °C at 760 mmHg
Molecular Weight 249.31
Flash Point 178.7 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Carbamicacid, (3-oxo-1-phenylpropyl)-, 1,1-dimethylethyl ester, (S)-;Carbamic acid,[(1S)-3-oxo-1-phenylpropyl]-, 1,1-dimethylethyl ester (9CI);(S)-(3-Oxo-1-phenylpropyl)carbamic acid tert-butyl ester;(S)-3-Phenyl-3-Boc-aminopropionaldehyde;(S)-tert-Butyl(3-oxo-1-phenylpropyl)carbamate;tert-Butyl (1S)-3-oxo-1-phenylpropylcarbamate;
PSA 55.40000
LogP 3.23230

(S)-tert-Butyl 3-oxo-1-phenylpropylcarbamate Specification

The systematic name of (S)-tert-Butyl 3-oxo-1-phenylpropylcarbamate is tert-Butyl [(1S)-3-oxo-1-phenylpropyl]carbamate. With the CAS registry number 135865-78-0, it is also named as Carbamic acid,N-[(1S)-3-oxo-1-phenylpropyl]-, 1,1-dimethylethyl ester. In addition, its molecular formula is C₁₄H₁₉NO₃ and its molecular weight is 249.31. Besides, this chemical is an intermediate used in the preparation of spirotropane compounds which are used as modulators of CCR5 chemokine receptors.

The other characteristics of (S)-tert-Butyl 3-oxo-1-phenylpropylcarbamate can be summarized as: (1)ACD/LogP: 2.91; (2)# of Rule of 5 Violations: 0; (3)H bond acceptors: 4; (4)H bond donors: 1; (5)Freely Rotating Bonds: 6; (6)Polar Surface Area: 46.61 Å²; (7)Index of Refraction: 1.508; (8)Molar Refractivity: 69.12 cm³; (9)Molar Volume: 231.7 cm³; (10)Polarizability: 27.4×10^-24cm³; (11)Surface Tension: 38.6 dyne/cm; (12)Density: 1.075 g/cm³; (13)Flash Point: 178.7 °C; (14)Enthalpy of Vaporization: 61.9 kJ/mol; (15)Boiling Point: 371.9 °C at 760 mmHg; (16)Vapour Pressure: 9.96E-06 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(OC(C)(C)C)N[C@H](c1ccccc1)CC=O
(2)InChI:InChI=1/C14H19NO3/c1-14(2,3)18-13(17)15-12(9-10-16)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,15,17)/t12-/m0/s1
(3)InChIKey:ZGPCDZZHEWGTEU-LBPRGKRZBF
(4)Std. InChI:InChI=1S/C14H19NO3/c1-14(2,3)18-13(17)15-12(9-10-16)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,15,17)/t12-/m0/s1
(5)Std. InChIKey:ZGPCDZZHEWGTEU-LBPRGKRZSA-N

Product Name

(S)-tert-butyl 3-oxo-1-phenylpropylcarbamate

(S)-tert-Butyl 3-oxo-1-phenylpropylcarbamate Specification

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