2-{4-[(propylcarbamoyl)amino]phenyl}acetic acid

• ChemBase ID: 267894
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: C(=O)(Nc1ccc(CC(=O)O)cc1)NCCC
• Canonical SMILES: CCCNC(=O)Nc1ccc(cc1)CC(=O)O
• InChI: InChI=1S/C12H16N2O3/c1-2-7-13-12(17)14-10-5-3-9(4-6-10)8-11(15)16/h3-6H,2,7-8H2,1H3,(H,15,16)(H2,13,14,17)
• InChIKey: OEHONRFHRZZZLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(propylcarbamoyl)amino]phenyl}acetic acid
• IUPAC Traditional name: {4-[(propylcarbamoyl)amino]phenyl}acetic acid
• Synonyms: 2-{4-[(propylcarbamoyl)amino]phenyl}acetic acid

Database IDs

• MDL Number: MFCD07073841
• PubChem SID: 164323804
• PubChem CID: 17263357

CALCULATED PROPERTIES

• Acid pKa: 3.931797
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.04310283
• LogD (pH = 7.4): -1.5787085
• Log P: 1.6181654
• Molar Refractivity: 65.0746 cm^3
• Polarizability: 24.245417 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 1.431

Product Information

• Purity: 95%