2-methyl-3-[(propan-2-yl)amino]benzoic acid

• ChemBase ID: 238707
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: c1(c(C(=O)O)cccc1NC(C)C)C
• Canonical SMILES: CC(Nc1cccc(c1C)C(=O)O)C
• InChI: InChI=1S/C11H15NO2/c1-7(2)12-10-6-4-5-9(8(10)3)11(13)14/h4-7,12H,1-3H3,(H,13,14)
• InChIKey: SMTXUTBDHFNSRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-[(propan-2-yl)amino]benzoic acid
• IUPAC Traditional name: 3-(isopropylamino)-2-methylbenzoic acid
• Synonyms: 2-methyl-3-(propan-2-ylamino)benzoic acid

Database IDs

• MDL Number: MFCD12042984
• PubChem SID: 164294617
• PubChem CID: 43737351

CALCULATED PROPERTIES

• Acid pKa: 3.7453065
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2430036
• LogD (pH = 7.4): -0.255321
• Log P: 1.3886194
• Molar Refractivity: 57.7166 cm^3
• Polarizability: 21.080614 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.767

Product Information

• Purity: 95%