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73427-36-8

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Basic Information
CAS No.: 73427-36-8
Name: 5-oxo-1-(phenylacetyl)-L-proline
Article Data: 1
Molecular Structure:
Molecular Structure of 73427-36-8 (5-oxo-1-(phenylacetyl)-L-proline)
Formula: C13H13NO4
Molecular Weight: 247.251
Synonyms: 5-Oxo-1-(phenylacetyl)-L-proline;
EINECS: 277-470-0
Density: 1.369 g/cm3
Boiling Point: 495.2 °C at 760 mmHg
Flash Point: 253.3 °C
PSA: 74.68000
LogP: 0.76920
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Specification

The L-Proline,5-oxo-1-(phenylacetyl)- (9CI), with the CAS registry number of 73427-36-8, is also known as 5-Oxo-1-(phenylacetyl)-L-proline. Its EINECS registry number is 277-470-0. Its molecular formula is C13H13NO4 and molecular weight is 247.24662. What's more, its IUPAC name is (2S)-5-Oxo-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid.

Physical properties about the L-Proline,5-oxo-1-(phenylacetyl)- (9CI) are: (1)ACD/LogP: 0.95; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 74.68 Å2; (11)Index of Refraction: 1.602; (12)Molar Refractivity: 61.94 cm3; (13)Molar Volume: 180.4 cm3; (14)Surface Tension: 64.4 dyne/cm; (15)Density: 1.369 g/cm3; (16)Flash Point: 253.3 °C; (17)Enthalpy of Vaporization: 80.32 kJ/mol; (18)Boiling Point: 495.2 °C at 760 mmHg; (19)Vapour Pressure: 1.27E-10 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C2CC[C@@H](C(O)=O)N2C(=O)Cc1ccccc1
(2) InChI: InChI=1/C13H13NO4/c15-11-7-6-10(13(17)18)14(11)12(16)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,17,18)/t10-/m0/s1
(3) InChIKey: ORJNCNQYVLJMOS-JTQLQIEIBM