[(2-methylphenyl)carbamoyl]formic acid

• ChemBase ID: 37698
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: C(=O)(Nc1c(C)cccc1)C(=O)O
• Canonical SMILES: OC(=O)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C9H9NO3/c1-6-4-2-3-5-7(6)10-8(11)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
• InChIKey: PORKFZUSLXVORE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-methylphenyl)carbamoyl]formic acid
• IUPAC Traditional name: [(2-methylphenyl)carbamoyl]formic acid
• Synonyms: [(2-Methylphenyl)amino](oxo)acetic acid

Database IDs

• CAS Number: 406190-09-8
• MDL Number: MFCD01001244
• PubChem SID: 161001005
• PubChem CID: 458714

CALCULATED PROPERTIES

• Acid pKa: 2.910542
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8635704
• LogD (pH = 7.4): -1.8007805
• Log P: 1.6839718
• Molar Refractivity: 47.7571 cm^3
• Polarizability: 17.52826 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false