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

• ChemBase ID: 262712
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c1(c(c(C(C)C)ccc1)N)C(=O)O
• Canonical SMILES: CC(c1cccc(c1N)C(=O)O)C
• InChI: InChI=1S/C10H13NO2/c1-6(2)7-4-3-5-8(9(7)11)10(12)13/h3-6H,11H2,1-2H3,(H,12,13)
• InChIKey: VSDBREZLAHYQJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11193639
• PubChem SID: 164318622
• PubChem CID: 282087

CALCULATED PROPERTIES

• Acid pKa: 4.839328
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8463272
• LogD (pH = 7.4): 0.08588562
• Log P: 2.6969118
• Molar Refractivity: 52.2054 cm^3
• Polarizability: 19.241116 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 2.335

Product Information

• Purity: 95%