4-[(tert-butylcarbamoyl)amino]-2-hydroxybenzoic acid

• ChemBase ID: 278899
• Molecular Formular: C12H16N2O4
• Molecular Mass: 252.26644
• Monoisotopic Mass: 252.111007
• SMILES: c1(c(cc(NC(=O)NC(C)(C)C)cc1)O)C(=O)O
• Canonical SMILES: O=C(NC(C)(C)C)Nc1ccc(c(c1)O)C(=O)O
• InChI: InChI=1S/C12H16N2O4/c1-12(2,3)14-11(18)13-7-4-5-8(10(16)17)9(15)6-7/h4-6,15H,1-3H3,(H,16,17)(H2,13,14,18)
• InChIKey: WXSXDIUBGUXXOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(tert-butylcarbamoyl)amino]-2-hydroxybenzoic acid
• IUPAC Traditional name: 4-[(tert-butylcarbamoyl)amino]-2-hydroxybenzoic acid
• Synonyms: 4-[(tert-butylcarbamoyl)amino]-2-hydroxybenzoic acid

Database IDs

• MDL Number: MFCD11538457
• PubChem SID: 164334809
• PubChem CID: 28786058

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.43317136
• LogD (pH = 7.4): -1.3303648
• Log P: 2.159064
• Molar Refractivity: 67.5371 cm^3
• Polarizability: 24.870031 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 2.855551
• H Acceptors: 4
• H Donor: 4

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.491

Product Information

• Purity: 95%