3-[(2-hydroxyphenyl)carbamoyl]propanoic acid

• ChemBase ID: 243490
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: N(C(=O)CCC(=O)O)c1c(O)cccc1
• Canonical SMILES: O=C(Nc1ccccc1O)CCC(=O)O
• InChI: InChI=1S/C10H11NO4/c12-8-4-2-1-3-7(8)11-9(13)5-6-10(14)15/h1-4,12H,5-6H2,(H,11,13)(H,14,15)
• InChIKey: KHPAYIYVNRVFCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-hydroxyphenyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(2-hydroxyphenyl)carbamoyl]propanoic acid
• Synonyms: 4-[(2-hydroxyphenyl)amino]-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD00570568
• PubChem SID: 164299400
• PubChem CID: 774511

CALCULATED PROPERTIES

• Acid pKa: 3.9347403
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8401914
• LogD (pH = 7.4): -2.4803407
• Log P: 0.7322536
• Molar Refractivity: 53.7952 cm^3
• Polarizability: 20.086031 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.507

Product Information

• Purity: 95%