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Cas Database |
| Name |
(S)-tert-Butyl 3-oxo-1-phenylpropylcarbamate |
EINECS | N/A |
| CAS No. | 135865-78-0 | Density | 1.075 g/cm3 |
| PSA | 55.40000 | LogP | 3.23230 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C14H19NO3 | Boiling Point | 371.9 °C at 760 mmHg |
| Molecular Weight | 249.31 | Flash Point | 178.7 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| 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; |
Article Data | 35 |
(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
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