2-amino-5-(propan-2-yl)benzoic acid

• ChemBase ID: 258564
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c1(cc(ccc1N)C(C)C)C(=O)O
• Canonical SMILES: CC(c1ccc(c(c1)C(=O)O)N)C
• InChI: InChI=1S/C10H13NO2/c1-6(2)7-3-4-9(11)8(5-7)10(12)13/h3-6H,11H2,1-2H3,(H,12,13)
• InChIKey: QWNMKHLBVHTPFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-(propan-2-yl)benzoic acid
• IUPAC Traditional name: 2-amino-5-isopropylbenzoic acid
• Synonyms: 2-amino-5-(propan-2-yl)benzoic acid

Database IDs

• MDL Number: MFCD02358894
• PubChem SID: 164314474
• PubChem CID: 12562127

CALCULATED PROPERTIES

• Acid pKa: 5.026322
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8157783
• LogD (pH = 7.4): 0.09361234
• Log P: 2.6969118
• Molar Refractivity: 52.2054 cm^3
• Polarizability: 19.240217 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 2.635

Product Information

• Purity: 95%