[(4-methoxyphenyl)carbamoyl]formic acid

• ChemBase ID: 249426
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: C(=O)(C(=O)O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)C(=O)O
• InChI: InChI=1S/C9H9NO4/c1-14-7-4-2-6(3-5-7)10-8(11)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
• InChIKey: OHBNHGKGBOYRSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-methoxyphenyl)carbamoyl]formic acid
• IUPAC Traditional name: [(4-methoxyphenyl)carbamoyl]formic acid
• Synonyms: [(4-methoxyphenyl)amino](oxo)acetic acid

Database IDs

• CAS Number: 41374-62-3
• MDL Number: MFCD01049254
• PubChem SID: 164305336
• PubChem CID: 4962374

CALCULATED PROPERTIES

• Acid pKa: 2.479206
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8960865
• LogD (pH = 7.4): -2.4995592
• Log P: 1.012879
• Molar Refractivity: 49.1791 cm^3
• Polarizability: 18.327417 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 0.018

Product Information

• Purity: 95%