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41036-43-5

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Basic Information
CAS No.: 41036-43-5
Name: benzyloxycarbonylalanine chloromethyl ketone
Article Data: 7
Molecular Structure:
Molecular Structure of 41036-43-5 (benzyloxycarbonylalanine chloromethyl ketone)
Formula: C12H14ClNO3
Molecular Weight: 255.701
Synonyms: Carbamicacid, (3-chloro-1-methyl-2-oxopropyl)-, phenylmethyl ester, (S)-;Carbamicacid, [(1S)-3-chloro-1-methyl-2-oxopropyl]-, phenylmethyl ester (9CI);N-(Benzyloxycarbonyl)-L-alanine chloromethyl ketone;N-Benzyloxycarbonyl-L-alanyl chloromethylketone;
Density: 1.22 g/cm3
Boiling Point: 400.4 °C at 760 mmHg
Flash Point: 195.9 °C
PSA: 58.89000
LogP: 2.31360
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Specification

The CAS register number of Benzyloxycarbonylalanine chloromethyl ketone is 41036-43-5. It also can be called as Carbamic acid,N-[(1S)-3-chloro-1-methyl-2-oxopropyl]-, phenylmethyl ester and the IUPAC name about this chemical is benzyl N-[(2S)-4-chloro-3-oxobutan-2-yl]carbamate. The molecular formula about this chemical is C12H14ClNO3 and the molecular weight is 255.697460 g/mol. This chemical can inhibit the processing of prolipoprotein of E coli.

Physical properties about Benzyloxycarbonylalanine chloromethyl ketone are: (1)ACD/LogP: 2.67; (2)ACD/LogD (pH 5.5): 2.67; (3)ACD/LogD (pH 7.4): 2.67; (4)ACD/BCF (pH 5.5): 62.59; (5)ACD/BCF (pH 7.4): 62.56; (6)ACD/KOC (pH 5.5): 672.27; (7)ACD/KOC (pH 7.4): 671.99; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 46.61Å2; (12)Index of Refraction: 1.528; (13)Molar Refractivity: 64.54 cm3; (14)Molar Volume: 209.4 cm3; (15)Polarizability: 25.58x10-24cm3; (16)Surface Tension: 43 dyne/cm; (17)Enthalpy of Vaporization: 65.12 kJ/mol; (18)Boiling Point: 400.4 °C at 760 mmHg; (19)Vapour Pressure: 1.28E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: ClCC(=O)[C@@H](NC(=O)OCc1ccccc1)C
(2)InChI: InChI=1/C12H14ClNO3/c1-9(11(15)7-13)14-12(16)17-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,16)/t9-/m0/s1
(3)InChIKey: ASDQMJAOUJQRCM-VIFPVBQEBH
(4)Std. InChI: InChI=1S/C12H14ClNO3/c1-9(11(15)7-13)14-12(16)17-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,16)/t9-/m0/s1
(5)Std. InChIKey: ASDQMJAOUJQRCM-VIFPVBQESA-N