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100047-52-7 | 1H-Pyrrole-3-carboxylic acid, 5-methyl-
CAS No: 100047-52-7 Catalog No: AG0000NH MDL No:MFCD09991919
Product Description
Catalog Number:
AG0000NH
Chemical Name:
1H-Pyrrole-3-carboxylic acid, 5-methyl-
CAS Number:
100047-52-7
Molecular Formula:
C6H7NO2
Molecular Weight:
125.1253
MDL Number:
MFCD09991919
IUPAC Name:
5-methyl-1H-pyrrole-3-carboxylic acid
InChI:
InChI=1S/C6H7NO2/c1-4-2-5(3-7-4)6(8)9/h2-3,7H,1H3,(H,8,9)
InChI Key:
COMZOQAWNKVQEZ-UHFFFAOYSA-N
SMILES:
OC(=O)c1c[nH]c(c1)C
Properties
Complexity:
124
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
125.048g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
125.127g/mol
Monoisotopic Mass:
125.048g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
53.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
Literature
| Title | Journal |
|---|---|
| Agonist lead identification for the high affinity niacin receptor GPR109a. | Bioorganic & medicinal chemistry letters 20070901 |
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