[(2-ethylphenyl)carbamoyl]formic acid

• ChemBase ID: 37684
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: C(=O)(Nc1c(CC)cccc1)C(=O)O
• Canonical SMILES: CCc1ccccc1NC(=O)C(=O)O
• InChI: InChI=1S/C10H11NO3/c1-2-7-5-3-4-6-8(7)11-9(12)10(13)14/h3-6H,2H2,1H3,(H,11,12)(H,13,14)
• InChIKey: WDZMNPJDVPTESD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 50740-38-0
• MDL Number: MFCD04045715
• PubChem SID: 161000991
• PubChem CID: 4774335

CALCULATED PROPERTIES

• Acid pKa: 3.0004828
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3370064
• LogD (pH = 7.4): -1.346435
• Log P: 2.1285403
• Molar Refractivity: 52.3581 cm^3
• Polarizability: 19.35707 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false