4-(N-methylformamido)benzoic acid

• ChemBase ID: 287411
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: O=C(O)c1ccc(N(C)C=O)cc1
• Canonical SMILES: O=CN(c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C9H9NO3/c1-10(6-11)8-4-2-7(3-5-8)9(12)13/h2-6H,1H3,(H,12,13)
• InChIKey: WEMYEQBKRODOGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(N-methylformamido)benzoic acid
• IUPAC Traditional name: 4-(N-methylformamido)benzoic acid
• Synonyms: 4-(N-Methylformamido)benzoic acid

Database IDs

• CAS Number: 51865-84-0
• PubChem SID: 180672942
• PubChem CID: 270880

CALCULATED PROPERTIES

• Acid pKa: 4.1532097
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6791578
• LogD (pH = 7.4): -2.3808346
• Log P: 0.68390644
• Molar Refractivity: 46.8026 cm^3
• Polarizability: 17.57309 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%