[methyl(phenyl)carbamoyl]formic acid

• ChemBase ID: 37678
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: C(=O)(N(c1ccccc1)C)C(=O)O
• Canonical SMILES: CN(C(=O)C(=O)O)c1ccccc1
• InChI: InChI=1S/C9H9NO3/c1-10(8(11)9(12)13)7-5-3-2-4-6-7/h2-6H,1H3,(H,12,13)
• InChIKey: RMOUHWPZZGSLOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [methyl(phenyl)carbamoyl]formic acid
• IUPAC Traditional name: [methyl(phenyl)carbamoyl]formic acid
• Synonyms: [Methyl(phenyl)amino](oxo)acetic acid

Database IDs

• CAS Number: 13120-33-7
• MDL Number: MFCD09864583
• PubChem SID: 161000985
• PubChem CID: 12688004

CALCULATED PROPERTIES

• Acid pKa: 2.8465123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5750821
• LogD (pH = 7.4): -2.4565213
• Log P: 1.0346164
• Molar Refractivity: 45.8318 cm^3
• Polarizability: 17.600458 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false