4-({[(propan-2-yl)carbamoyl]amino}methyl)benzoic acid

• ChemBase ID: 249723
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: C(=O)(NC(C)C)NCc1ccc(C(=O)O)cc1
• Canonical SMILES: CC(NC(=O)NCc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C12H16N2O3/c1-8(2)14-12(17)13-7-9-3-5-10(6-4-9)11(15)16/h3-6,8H,7H2,1-2H3,(H,15,16)(H2,13,14,17)
• InChIKey: IGAYXMRVURPWFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(propan-2-yl)carbamoyl]amino}methyl)benzoic acid
• IUPAC Traditional name: 4-{[(isopropylcarbamoyl)amino]methyl}benzoic acid
• Synonyms: 4-({[(isopropylamino)carbonyl]amino}methyl)benzoic acid

Database IDs

• MDL Number: MFCD07323326
• PubChem SID: 164305633
• PubChem CID: 4962627

CALCULATED PROPERTIES

• Acid pKa: 4.0652246
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.20801327
• LogD (pH = 7.4): -1.8815156
• Log P: 1.2389573
• Molar Refractivity: 63.9722 cm^3
• Polarizability: 24.229355 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 170°C
• Hydrophobicity(logP): 1.801

Product Information

• Purity: 95%