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Name |
Boc-L-3-Benzothienylalanine |
EINECS | N/A |
CAS No. | 154902-51-9 | Density | 1.274 g/cm3 |
PSA | 103.87000 | LogP | 3.81260 |
Solubility | N/A | Melting Point |
N/A |
Formula | C16H19NO4S | Boiling Point | 514.1 °C at 760 mmHg |
Molecular Weight | 321.39 | Flash Point | 264.7 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes |
Xi:Irritant; |
|
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
Benzo[b]thiophene-3-propanoicacid, a-[[(1,1-dimethylethoxy)carbonyl]amino]-,(S)-;3-(1-benzothiophen-3-yl)-N-(tert-butoxycarbonyl)-L-alanine;(2S)-3-(1-Benzothiophen-3-yl)-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)propanoic acid;(alphaS)-α-[[(1,1-Dimethylethoxy)carbonyl]amino]benzo[b]thiophene-3-propanoic acid;3-(1-Benzothiophen-3-yl)-N-(tert-butoxycarbonyl)-L-alanin;3-(1-Benzothiophen-3-yl)-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-alanine;benzo[b]thiophene-3-propanoic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-, (alphaS)-;Boc-L-3-Benzothienylalanine;T56 BSJ D1YVQMVOX1&1&1 &&L or S Form [WLN]; |
Article Data | 2 |
The Boc-L-3-Benzothienylalanine, with the CAS registry number 154902-51-9, has the systematic name of 3-(1-benzothiophen-3-yl)-N-(tert-butoxycarbonyl)-L-alanine. It should be stored at -15°C, and it belongs to the following product categories: Amino Acids; Phenylalanine analogs and other aromatic alpha amino acids; Amino Acid Derivatives; a-amino. And the molecular formula of the chemical is C16H19NO4S.
The characteristics of Boc-L-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: 34.36×10-24cm3; (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-/m0/s1
(3)InChIKey: MURVSBJYXHTRJQ-LBPRGKRZBV