5-methyl-2-[methyl(propan-2-yl)amino]benzoic acid

• ChemBase ID: 278601
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: c1(c(N(C(C)C)C)ccc(c1)C)C(=O)O
• Canonical SMILES: Cc1ccc(c(c1)C(=O)O)N(C(C)C)C
• InChI: InChI=1S/C12H17NO2/c1-8(2)13(4)11-6-5-9(3)7-10(11)12(14)15/h5-8H,1-4H3,(H,14,15)
• InChIKey: FLHLMNOUCGTSDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-[methyl(propan-2-yl)amino]benzoic acid
• IUPAC Traditional name: 2-[isopropyl(methyl)amino]-5-methylbenzoic acid
• Synonyms: 5-methyl-2-[methyl(propan-2-yl)amino]benzoic acid

Database IDs

• MDL Number: MFCD16783242
• PubChem SID: 164334511
• PubChem CID: 54594933

CALCULATED PROPERTIES

• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 2.1023386
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.991665
• LogD (pH = 7.4): 0.2677605
• Log P: 3.025677
• Molar Refractivity: 61.9514 cm^3
• Polarizability: 22.919537 Å^3

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 3.582

Product Information

• Purity: 95%