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

• ChemBase ID: 265298
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: C(=O)(c1ccc(N(CC(C)C)C)cc1)O.Cl
• Canonical SMILES: CC(CN(c1ccc(cc1)C(=O)O)C)C.Cl
• InChI: InChI=1S/C12H17NO2.ClH/c1-9(2)8-13(3)11-6-4-10(5-7-11)12(14)15;/h4-7,9H,8H2,1-3H3,(H,14,15);1H
• InChIKey: PYCPWONGHVICDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705725
• PubChem SID: 164321208
• PubChem CID: 47002369

CALCULATED PROPERTIES

• Acid pKa: 4.9166408
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.098961
• LogD (pH = 7.4): 0.35623208
• Log P: 2.62604
• Molar Refractivity: 61.487 cm^3
• Polarizability: 22.995268 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 3.702

Product Information

• Purity: 95%