| CAS Number | 871239-18-8 |
| Catalog Number | AG00IEDF(AGN-PC-04ZSVL) |
| Chemical Name | Benzoic acid, 2-amino-5-cyano-3-methyl- |
| IUPAC Name | 2-amino-5-cyano-3-methylbenzoic acid |
| InChI | InChI=1S/C9H8N2O2/c1-5-2-6(4-10)3-7(8(5)11)9(12)13/h2-3H,11H2,1H3,(H,12,13) |
| InChI Key | FYPIIMYXBCWBPQ-UHFFFAOYSA-N |
| MDL Number | MFCD17170401 |
| Molecular Formula | C9H8N2O2 |
| Molecular Weight | 176.1720 |
| SMILES | O=C(O)C1=CC(C#N)=CC(C)=C1N |
| Synonyms | 2-AMINO-5-CYANO-3-METHYLBENZOIC ACID,
871239-18-8,
Benzoic acid, 2-amino-5-cyano-3-methyl-,
SCHEMBL951068,
3-Methyl-5-cyanoanthanilic acid,
DTXSID70648913,
FYPIIMYXBCWBPQ-UHFFFAOYSA-N,
MFCD17170401,
ZINC71244725,
2-amino-3-methyl-5-cyanobenzoic acid,
AKOS027255186,
AB71740,
2-amino-5-cyano-3-methyl-benzoic acid,
DA-17995,
CS-0047239,
FT-0753539,
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| Complexity | 256 |
| 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 | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 176.175g/mol |
| Monoisotopic Mass | 176.059g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 87.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.4 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number