[(3-phenylpropyl)carbamoyl]formic acid

• ChemBase ID: 269851
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: C(=O)(C(=O)O)NCCCc1ccccc1
• Canonical SMILES: OC(=O)C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C11H13NO3/c13-10(11(14)15)12-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,12,13)(H,14,15)
• InChIKey: ORPHFBQGVGAQOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-phenylpropyl)carbamoyl]formic acid
• IUPAC Traditional name: [(3-phenylpropyl)carbamoyl]formic acid
• Synonyms: [(3-phenylpropyl)carbamoyl]formic acid

Database IDs

• MDL Number: MFCD10018434
• PubChem SID: 164325761
• PubChem CID: 25767880

CALCULATED PROPERTIES

• Acid pKa: 3.2143424
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.66547394
• LogD (pH = 7.4): -1.8345338
• Log P: 1.6106849
• Molar Refractivity: 55.1261 cm^3
• Polarizability: 21.275736 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 0.752

Product Information

• Purity: 95%