2-hydroxy-5-{[(propan-2-yl)carbamoyl]amino}benzoic acid

• ChemBase ID: 278932
• Molecular Formular: C11H14N2O4
• Molecular Mass: 238.23986
• Monoisotopic Mass: 238.09535694
• SMILES: c1(C(=O)O)c(ccc(NC(=O)NC(C)C)c1)O
• Canonical SMILES: CC(NC(=O)Nc1ccc(c(c1)C(=O)O)O)C
• InChI: InChI=1S/C11H14N2O4/c1-6(2)12-11(17)13-7-3-4-9(14)8(5-7)10(15)16/h3-6,14H,1-2H3,(H,15,16)(H2,12,13,17)
• InChIKey: BPBFQUIEYLITPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-{[(propan-2-yl)carbamoyl]amino}benzoic acid
• IUPAC Traditional name: 2-hydroxy-5-[(isopropylcarbamoyl)amino]benzoic acid
• Synonyms: 2-hydroxy-5-{[(propan-2-yl)carbamoyl]amino}benzoic acid

Database IDs

• MDL Number: MFCD11167440
• PubChem SID: 164334842
• PubChem CID: 28737764

CALCULATED PROPERTIES

• Acid pKa: 2.6111257
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.9214766
• LogD (pH = 7.4): -1.6277229
• Log P: 1.8784872
• Molar Refractivity: 62.8989 cm^3
• Polarizability: 23.043285 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 2.092

Product Information

• Purity: 95%