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74039-33-1

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Basic Information
CAS No.: 74039-33-1
Name: 2-Pyrrolidinecarboxylic acid, 1-hydroxy-, 1,2-dibromoethyl ester, benz oate, L-
Molecular Structure:
Molecular Structure of 74039-33-1 (2-Pyrrolidinecarboxylic acid, 1-hydroxy-, 1,2-dibromoethyl ester, benz oate, L-)
Formula: C14H15Br2NO4
Molecular Weight: 421.081200
Synonyms: 1,2-Dibromoethyl 1-[(phenylcarbonyl)oxy]-L-prolinate;
Density: 1.72 g/cm3
Boiling Point: 466 °C at 760 mmHg
Flash Point: 235.7 °C
PSA: 55.84000
LogP: 2.81980
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  • L-Proline,1-(benzoyloxy)-, 1,2-dibromoethyl ester

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  • 2-PYRROLIDINECARBOXYLIC ACID 1-HYDROXY-,1,2-DIBROMOETHYL ESTER,BENZ OATE,L-

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    2-PYRROLIDINECARBOXYLIC ACID 1-HYDROXY-,1,2-DIBROMOETHYL ESTER,BENZ OATE,L-

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    2-PYRROLIDINECARBOXYLIC ACID 1-HYDROXY-,1,2-DIBROMOETHYL ESTER,BENZ OATE,L-Appearance:white crystalline powder Storage:Store in dry, dark and ventilated place Package:25KG drum Application:intermediate Transportation:by air, by sea, by express

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Specification

The L-Proline,1-(benzoyloxy)-, 1,2-dibromoethyl ester, with the CAS registry number of 74039-33-1, is also known as 1,2-Dibromoethyl 1-[(phenylcarbonyl)oxy]-L-prolinate. Its molecular formula is C14H15Br2NO4 and molecular weight is 421.081200. What's more, its IUPAC name is 1,2-Dibromoethyl (2S)-1-benzoyloxypyrrolidine-2-carboxylate. This chemical's classification code is Drug / Therapeutic Agent.

Physical properties about the L-Proline,1-(benzoyloxy)-, 1,2-dibromoethyl ester are: (1)ACD/LogP: 3.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.27; (4)ACD/LogD (pH 7.4): 3.27; (5)ACD/BCF (pH 5.5): 180.57; (6)ACD/BCF (pH 7.4): 180.57; (7)ACD/KOC (pH 5.5): 1435.21; (8)ACD/KOC (pH 7.4): 1435.21; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.613; (14)Molar Refractivity: 84.76 cm3; (15)Molar Volume: 243.4 cm3; (16)Surface Tension: 58.6 dyne/cm; (17)Density: 1.72 g/cm3; (18)Flash Point: 235.7 °C; (19)Enthalpy of Vaporization: 72.78 kJ/mol; (20)Boiling Point: 466 °C at 760 mmHg; (21)Vapour Pressure: 7.32E-09 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(ON1[C@H](C(=O)OC(Br)CBr)CCC1)c2ccccc2
(2) InChI: InChI=1/C14H15Br2NO4/c15-9-12(16)20-14(19)11-7-4-8-17(11)21-13(18)10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2/t11-,12?/m0/s1
(3) InChIKey: AKMPBAGLPBVDJC-PXYINDEMBO

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 83mg/kg (83mg/kg)   Journal of Medicinal Chemistry. Vol. 20, Pg. 1584, 1977.