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115654-59-6

Basic Information
CAS No.: 115654-59-6
Name: BOC-L-LEU-NITRILE
Article Data: 6
Molecular Structure:
Molecular Structure of 115654-59-6 (BOC-L-LEU-NITRILE)
Formula: C11H20N2O2
Molecular Weight: 212.292
Synonyms: Carbamicacid, (1-cyano-3-methylbutyl)-, 1,1-dimethylethyl ester, (S)-;Carbamic acid, [(1S)-1-cyano-3-methylbutyl]-,1,1-dimethylethyl ester (9CI);
Density: 0.98 g/cm3
Boiling Point: 318.935 °C at 760 mmHg
Flash Point: 146.687 °C
Appearance: White to off-white powder
PSA: 62.12000
LogP: 2.84028
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  • (S)-TERT-BUTYL (1-CYANO-3-METHYLBUTYL)CARBAMATE  CAS NO.115654-59-6

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Specification

The (S)-N-Boc-Leucinenitrile, its cas register number is 115654-59-6. It also can be called as (S)-(1-Cyano-3-methylbutyl)carbamic acid tert-butyl ester and the Systematic name about this chemical is tert-butyl [(1S)-1-cyano-3-methylbutyl]carbamate.

Physical properties about (S)-N-Boc-Leucinenitrile are: (1)ACD/LogP: 2.35; (2)ACD/LogD (pH 5.5): 2.35; (3)ACD/LogD (pH 7.4): 2.35; (4)ACD/BCF (pH 5.5): 35.91; (5)ACD/BCF (pH 7.4): 35.85; (6)ACD/KOC (pH 5.5): 451.7; (7)ACD/KOC (pH 7.4): 450.91; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 62.12Å2; (12)Index of Refraction: 1.449; (13)Molar Refractivity: 58.17 cm3; (14)Molar Volume: 216.5 cm3; (15)Polarizability: 23.06x10-24cm3; (16)Surface Tension: 33.3 dyne/cm; (17)Enthalpy of Vaporization: 56.05 kJ/mol; (18)Vapour Pressure: 0.00035 mmHg at 25°C

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)OC(=O)N[C@H](C#N)CC(C)C
(2)InChI: InChI=1/C11H20N2O2/c1-8(2)6-9(7-12)13-10(14)15-11(3,4)5/h8-9H,6H2,1-5H3,(H,13,14)/t9-/m0/s1
(3)InChIKey: ZTELWEIFTFYNJS-VIFPVBQEBN
(4)Std. InChI: InChI=1S/C11H20N2O2/c1-8(2)6-9(7-12)13-10(14)15-11(3,4)5/h8-9H,6H2,1-5H3,(H,13,14)/t9-/m0/s1 
(5)Std. InChIKey: ZTELWEIFTFYNJS-VIFPVBQESA-N