CAS No.3589-42-2,Carbamic acid, N-[(1S)-1-cyano-3-methylbutyl]-, phenylmethyl ester Suppliers

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Basic Information

Molecular Structure:
CAS No.:	3589-42-2
Name:	Carbamic acid, N-[(1S)-1-cyano-3-methylbutyl]-, phenylmethyl ester
Article Data:	10

Formula:	C₁₄H₁₈N₂O₂
Molecular Weight:	246.309
Synonyms:	Carbamicacid, (1-cyano-3-methylbutyl)-, benzyl ester (7CI,8CI);Carbamic acid,(1-cyano-3-methylbutyl)-, phenylmethyl ester, (S)- (9CI);
Density:	1.081 g/cm³
Boiling Point:	405.4 °C at 760 mmHg
Flash Point:	199 °C
PSA:	62.12000
LogP:	3.24198

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Specification

The CAS register number of (S)-N-Cbz-Leucinenitrile is 3589-42-2. It also can be called as N-[(1S)-1-Cyano-3-methylbutyl]carbamic acid benzyl ester and the systematic name about this chemical is benzyl [(1S)-1-cyano-3-methylbutyl]carbamate. The molecular formula about this chemical is C₁₄H₁₈N₂O₂and molecular weight is 246.30.

Physical properties about (S)-N-Cbz-Leucinenitrile are: (1)ACD/LogP: 2.96; (2)ACD/LogD (pH 5.5): 2.96; (3)ACD/LogD (pH 7.4): 2.96; (4)ACD/BCF (pH 5.5): 105.03; (5)ACD/BCF (pH 7.4): 104.74; (6)ACD/KOC (pH 5.5): 973.81; (7)ACD/KOC (pH 7.4): 971.04; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 62.12Å²; (12)Index of Refraction: 1.516; (13)Molar Refractivity: 68.79 cm³; (14)Molar Volume: 227.7 cm³; (15)Polarizability: 27.27x10^-24cm³; (16)Surface Tension: 41.5 dyne/cm; (17)Enthalpy of Vaporization: 65.69 kJ/mol; (18)Boiling Point: 405.4 °C at 760 mmHg; (19)Vapour Pressure: 8.82E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)C[C@@H](C#N)NC(=O)OCc1ccccc1
(2)InChI: InChI=1/C14H18N2O2/c1-11(2)8-13(9-15)16-14(17)18-10-12-6-4-3-5-7-12/h3-7,11,13H,8,10H2,1-2H3,(H,16,17)/t13-/m0/s1
(3)InChIKey: NUAFACVILYYUDG-ZDUSSCGKBT
(4)Std. InChI: InChI=1S/C14H18N2O2/c1-11(2)8-13(9-15)16-14(17)18-10-12-6-4-3-5-7-12/h3-7,11,13H,8,10H2,1-2H3,(H,16,17)/t13-/m0/s1
(5)Std. InChIKey: NUAFACVILYYUDG-ZDUSSCGKSA-N