| CAS Number | 400078-72-0 |
| Catalog Number | AG01A3YA |
| Chemical Name | 6-(1H-1,3-benzodiazol-1-yl)pyridine-3-carboxylic acid |
| IUPAC Name | 6-(benzimidazol-1-yl)pyridine-3-carboxylic acid |
| InChI | InChI=1S/C13H9N3O2/c17-13(18)9-5-6-12(14-7-9)16-8-15-10-3-1-2-4-11(10)16/h1-8H,(H,17,18) |
| InChI Key | SNDXUZCJYYFCQP-UHFFFAOYSA-N |
| MDL Number | MFCD01936153 |
| Molecular Formula | C13H9N3O2 |
| Molecular Weight | 239.2295 |
| SMILES | OC(C1=CN=C(N2C3=C(C=CC=C3)N=C2)C=C1)=O |
| Synonyms | 6-(1H-1,3-benzodiazol-1-yl)pyridine-3-carboxylic acid,
400078-72-0,
AC1N8C4G,
Oprea1_149041,
CTK7I8211,
KS-000033LM,
ZINC4002791,
AKOS000141866,
2F-373S,
MCULE-1206028791,
NE36322,
6-(1H-1,3-benzimidazol-1-yl)nicotinic acid,
6-(1H-BENZIMIDAZOL-1-YL)NICOTINIC ACID,
6-(benzimidazol-1-yl)pyridine-3-carboxylic acid,
Z1695709572,
CID4316440,
6-benzoimidazol-1-ylpyridine-3-carboxylic Acid,
|
| Complexity | 323 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 239.069g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 239.234g/mol |
| Monoisotopic Mass | 239.069g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 68A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number