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20572-01-4 | 1H-Benzimidazole-2-carboxylic acid, 1-methyl-
CAS No: 20572-01-4 Catalog No: AG002ABF MDL No:MFCD01836869
Product Description
Catalog Number:
AG002ABF
Chemical Name:
1H-Benzimidazole-2-carboxylic acid, 1-methyl-
CAS Number:
20572-01-4
Molecular Formula:
C9H8N2O2
Molecular Weight:
176.1720
MDL Number:
MFCD01836869
IUPAC Name:
1-methylbenzimidazole-2-carboxylic acid
InChI:
InChI=1S/C9H8N2O2/c1-11-7-5-3-2-4-6(7)10-8(11)9(12)13/h2-5H,1H3,(H,12,13)
InChI Key:
YHHVGKXAIOVFOH-UHFFFAOYSA-N
SMILES:
OC(=O)c1nc2c(n1C)cccc2
Properties
Complexity:
220
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
176.059g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
176.175g/mol
Monoisotopic Mass:
176.059g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
55.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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