4-amino-3-(propan-2-yl)benzoic acid

• ChemBase ID: 796230
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c1(C(=O)O)cc(c(cc1)N)C(C)C
• Canonical SMILES: CC(c1cc(ccc1N)C(=O)O)C
• InChI: InChI=1S/C10H13NO2/c1-6(2)8-5-7(10(12)13)3-4-9(8)11/h3-6H,11H2,1-2H3,(H,12,13)
• InChIKey: DHLQZHQUSPLZRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-(propan-2-yl)benzoic acid
• IUPAC Traditional name: 4-amino-3-isopropylbenzoic acid
• Synonyms: 4-amino-3-isopropylbenzoic acid

Database IDs

• CAS Number: 51688-76-7

CALCULATED PROPERTIES

• Acid pKa: 4.7521544
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2112243
• LogD (pH = 7.4): -0.56340945
• Log P: 2.046912
• Molar Refractivity: 52.2054 cm^3
• Polarizability: 19.239172 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%