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26663-77-4 | Methyl benzimidazole-5-carboxylate
CAS No: 26663-77-4 Catalog No: AG003RKA MDL No:MFCD03407310
Product Description
Catalog Number:
AG003RKA
Chemical Name:
Methyl benzimidazole-5-carboxylate
CAS Number:
26663-77-4
Molecular Formula:
C9H8N2O2
Molecular Weight:
176.1720
MDL Number:
MFCD03407310
IUPAC Name:
methyl 3H-benzimidazole-5-carboxylate
InChI:
InChI=1S/C9H8N2O2/c1-13-9(12)6-2-3-7-8(4-6)11-5-10-7/h2-5H,1H3,(H,10,11)
InChI Key:
WJHHIVYNOVTVGY-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc2c(c1)[nH]cn2
Properties
Complexity:
208
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:
2
Topological Polar Surface Area:
55A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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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