CAS No.129397-85-9,BOC-CYS(4-MEBZL)-OL Suppliers

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Basic Information

Molecular Structure:
CAS No.:	129397-85-9
Name:	BOC-CYS(4-MEBZL)-OL
Article Data:	1

Formula:	C₁₆H₂₅NO₃S
Molecular Weight:	311.44
Synonyms:	Boc-Cys(pMeBzl)-ol;Boc-Cysteinol(pMeBzl);(S)-tert-butyl 1-hydroxy-3-(4-methylbenzylthio)propan-2-ylcarbamate;
Density:	1.119 g/cm³
Boiling Point:	457.002 °C at 760 mmHg
Flash Point:	230.187 °C
PSA:	83.86000
LogP:	3.50470

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Specification

The CAS register number of Carbamicacid, [1-(hydroxymethyl)-2-[[(4-methylphenyl)methyl]thio]ethyl]-,1,1-dimethylethyl ester, (S)- (9CI) is 129397-85-9. It also can be called as (S)-tert-butyl 1-hydroxy-3-(4-methylbenzylthio)propan-2-ylcarbamate and the systematic name about this chemical is tert-butyl N-[(1R)-1-(hydroxymethyl)-2-(p-tolylmethylsulfanyl)ethyl]carbamate. The molecular formula about this chemical is C₁₆H₂₅NO₃S and the molecular weight is 311.44. It belongs to the following product categories, such as Amino Acids; Amino Alcohols; Boc-Amino acid series and so on.

Physical properties about Carbamicacid, [1-(hydroxymethyl)-2-[[(4-methylphenyl)methyl]thio]ethyl]-,1,1-dimethylethyl ester, (S)- (9CI) are: (1)ACD/LogP: 2.80; (2)ACD/LogD (pH 5.5): 2.795; (3)ACD/LogD (pH 7.4): 2.795; (4)ACD/BCF (pH 5.5): 78.331; (5)ACD/BCF (pH 7.4): 78.325; (6)ACD/KOC (pH 5.5): 789.384; (7)ACD/KOC (pH 7.4): 789.329; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 9; (11)Polar Surface Area: 83.86Å²; (12)Index of Refraction: 1.544; (13)Molar Refractivity: 87.883 cm³; (14)Molar Volume: 278.271 cm³; (15)Polarizability: 34.84x10^-24cm³; (16)Surface Tension: 42.995 dyne/cm; (17)Enthalpy of Vaporization: 75.557 kJ/mol; (18)Boiling Point: 457.002 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: Cc1ccc(cc1)CSC[C@@H](CO)NC(=O)OC(C)(C)C
(2)InChI: InChI=1/C16H25NO3S/c1-12-5-7-13(8-6-12)10-21-11-14(9-18)17-15(19)20-16(2,3)4/h5-8,14,18H,9-11H2,1-4H3,(H,17,19)/t14-/m1/s1
(3)InChIKey: OZZBJMHSOZAQBJ-CQSZACIVBK
(4)Std. InChI: InChI=1S/C16H25NO3S/c1-12-5-7-13(8-6-12)10-21-11-14(9-18)17-15(19)20-16(2,3)4/h5-8,14,18H,9-11H2,1-4H3,(H,17,19)/t14-/m1/s1
(5)Std. InChIKey: OZZBJMHSOZAQBJ-CQSZACIVSA-N