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Boc-D-3-(3-Thienyl)alanine

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Name

Boc-D-3-(3-Thienyl)alanine

EINECS N/A
CAS No. 226880-86-0 Density 1.244 g/cm3
PSA 115.90000 LogP 6.29170
Solubility N/A Melting Point N/A
Formula C12H17NO4S Boiling Point 431.511 °C at 760 mmHg
Molecular Weight 271.337 Flash Point 214.771 °C
Transport Information N/A Appearance dark yellow to light brown chunks
Safety 24/25 Risk Codes 24/25
Molecular Structure Molecular Structure of 226880-86-0 ((R)-N-BOC-3-THIENYLALANINE) Hazard Symbols IrritantXi
Synonyms

Boc-D-3-(3-Thienyl)alanine;

Article Data 3

Boc-D-3-(3-Thienyl)alanine Specification

The CAS register number of Boc-D-3-(3-Thienyl)alanine is 226880-86-0. It also can be called as 3-Thiophenepropanoicacid, a-[[(1,1-dimethylethoxy)carbonyl]amino]-,(aR)- and the systematic name about this chemical is N-(tert-butoxycarbonyl)-3-thiophen-2-yl-D-alanine. It belongs to the following product categories, such as Amino Acids, Phenylalanine analogs and other aromatic alpha amino acids, Amino Acid Derivatives, a-amino and so on. This chemical is toxic in contact with skin and it is toxic if swallowed. When you are using it, please avoid contact with skin and eyes.

Physical properties about Boc-D-3-(3-Thienyl)alanine are: (1)ACD/LogP: 2.64; (2)ACD/LogD (pH 5.5): 0.42; (3)ACD/LogD (pH 7.4): -0.96; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 3.9; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 84.08Å2; (12)Index of Refraction: 1.543; (13)Molar Refractivity: 68.84 cm3; (14)Molar Volume: 218.1 cm3; (15)Polarizability: 27.29x10-24cm3; (16)Surface Tension: 47.5 dyne/cm; (17)Enthalpy of Vaporization: 72.43 kJ/mol; (18)Boiling Point: 431.5 °C at 760 mmHg; (19)Vapour Pressure: 3.27E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)O)Cc1sccc1
(2)InChI: InChI=1/C12H17NO4S/c1-12(2,3)17-11(16)13-9(10(14)15)7-8-5-4-6-18-8/h4-6,9H,7H2,1-3H3,(H,13,16)(H,14,15)/t9-/m1/s1
(3)InChIKey: OJLISTAWQHSIHL-SECBINFHBM
(4)Std. InChI: InChI=1S/C12H17NO4S/c1-12(2,3)17-11(16)13-9(10(14)15)7-8-5-4-6-18-8/h4-6,9H,7H2,1-3H3,(H,13,16)(H,14,15)/t9-/m1/s1
(5)Std. InChIKey: OJLISTAWQHSIHL-SECBINFHSA-N

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