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62561-76-6 | 3-(2-Thienyl)-D-alanine
CAS No: 62561-76-6 Catalog No: AG00370T MDL No:MFCD00077166
Product Description
Catalog Number:
AG00370T
Chemical Name:
3-(2-Thienyl)-D-alanine
CAS Number:
62561-76-6
Molecular Formula:
C7H9NO2S
Molecular Weight:
171.2169
MDL Number:
MFCD00077166
IUPAC Name:
(2R)-2-amino-3-thiophen-2-ylpropanoic acid
InChI:
InChI=1S/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10)/t6-/m1/s1
InChI Key:
WTOFYLAWDLQMBZ-ZCFIWIBFSA-N
SMILES:
OC(=O)[C@@H](Cc1cccs1)N
UNII:
PJ4EM0CL5E
Properties
Complexity:
151
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
171.035g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
171.214g/mol
Monoisotopic Mass:
171.035g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
91.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.7
Literature
| Title | Journal |
|---|---|
| Prediction of genotoxicity of chemical compounds by statistical learning methods. | Chemical research in toxicology 20050601 |
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