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

• ChemBase ID: 265573
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: C(=O)(c1ccc(N(C(C)C)C)cc1)O.Cl
• Canonical SMILES: CC(N(c1ccc(cc1)C(=O)O)C)C.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c1-8(2)12(3)10-6-4-9(5-7-10)11(13)14;/h4-8H,1-3H3,(H,13,14);1H
• InChIKey: WVDPPCUJKRQZQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[methyl(propan-2-yl)amino]benzoic acid hydrochloride
• IUPAC Traditional name: 4-[isopropyl(methyl)amino]benzoic acid hydrochloride
• Synonyms: 4-[methyl(propan-2-yl)amino]benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD16039999
• PubChem SID: 164321483
• PubChem CID: 47002455

CALCULATED PROPERTIES

• Acid pKa: 4.819237
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.643341
• LogD (pH = 7.4): -0.11755651
• Log P: 2.2799978
• Molar Refractivity: 56.9102 cm^3
• Polarizability: 21.154572 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 3.083

Product Information

• Purity: 95%