[(2-hydroxyphenyl)carbamoyl]formic acid

• ChemBase ID: 60445
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: C(=O)(Nc1c(O)cccc1)C(=O)O
• Canonical SMILES: OC(=O)C(=O)Nc1ccccc1O
• InChI: InChI=1S/C8H7NO4/c10-6-4-2-1-3-5(6)9-7(11)8(12)13/h1-4,10H,(H,9,11)(H,12,13)
• InChIKey: OKUXQJXAGGTFTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15205424
• PubChem SID: 162026186
• PubChem CID: 13703932

CALCULATED PROPERTIES

• Acid pKa: 2.380297
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.114737
• LogD (pH = 7.4): -2.6661894
• Log P: 0.866985
• Molar Refractivity: 44.6968 cm^3
• Polarizability: 16.444042 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false