CAS No.111082-76-9,BOC-D-3-BENZOTHIENYLALANINE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	111082-76-9
Name:	BOC-D-3-BENZOTHIENYLALANINE

Formula:	C₁₆H₁₉NO₄S
Molecular Weight:	321.39
Synonyms:	Benzo[b]thiophene-3-propanoicacid, a-[[(1,1-dimethylethoxy)carbonyl]amino]-,(R)-;3-(Benzo[b]thiophen-3-yl)-(2R)-2-[(tert-butoxycarbonyl)amino]propionicacid;N-tert-Butoxylcarbonyl-3-(benzo[b]thiophen-3-yl)-D-alanine;
Density:	1.274 g/cm³
Melting Point:	63-67 °C(Solv: ethanol (64-17-5))
Boiling Point:	514.1 °C at 760 mmHg
Flash Point:	264.7 °C
Hazard Symbols:	Xi
Risk Codes:	Xi:; "> Xi:;
PSA:	103.87000
LogP:	3.81260

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Specification

The Boc-D-3-Benzothienylalanine, with the CAS registry number 111082-76-9, has the systematic name of 3-(1-benzothiophen-3-yl)-N-(tert-butoxycarbonyl)-D-alanine. It belongs to the following product categories: Amino Acids; Phenylalanine analogs and other aromatic alpha amino acids; Amino Acid Derivatives; a-amino. And it should be stored at 0-5°C. The molecular formula of the chemical is C₁₆H₁₉NO₄S.

The characteristics of Boc-D-3-Benzothienylalanine are as followings: (1)ACD/LogP: 5.13; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.03; (4)ACD/LogD (pH 7.4): 1.57; (5)ACD/BCF (pH 5.5): 37.54; (6)ACD/BCF (pH 7.4): 1.29; (7)ACD/KOC (pH 5.5): 118.7; (8)ACD/KOC (pH 7.4): 4.07; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 84.08 Å²; (13)Index of Refraction: 1.603; (14)Molar Refractivity: 86.68 cm³; (15)Molar Volume: 252.2 cm³; (16)Polarizability: 34.3×10^-24cm³; (17)Surface Tension: 51.7 dyne/cm; (18)Density: 1.274 g/cm³; (19)Flash Point: 264.7 °C; (20)Enthalpy of Vaporization: 82.72 kJ/mol; (21)Boiling Point: 514.1 °C at 760 mmHg; (22)Vapour Pressure: 2.15E-11 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)O)Cc1c2ccccc2sc1
(2)InChI: InChI=1/C16H19NO4S/c1-16(2,3)21-15(20)17-12(14(18)19)8-10-9-22-13-7-5-4-6-11(10)13/h4-7,9,12H,8H2,1-3H3,(H,17,20)(H,18,19)/t12-/m1/s1
(3)InChIKey: MURVSBJYXHTRJQ-GFCCVEGCBF