4-[methyl(propyl)amino]benzoic acid hydrochloride

• ChemBase ID: 265678
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: C(=O)(c1ccc(N(CCC)C)cc1)O.Cl
• Canonical SMILES: CCCN(c1ccc(cc1)C(=O)O)C.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c1-3-8-12(2)10-6-4-9(5-7-10)11(13)14;/h4-7H,3,8H2,1-2H3,(H,13,14);1H
• InChIKey: MURMETNOZMCRLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705824
• PubChem SID: 164321588
• PubChem CID: 47002483

CALCULATED PROPERTIES

• Acid pKa: 4.8606524
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7452141
• LogD (pH = 7.4): -0.008622026
• Log P: 2.3346505
• Molar Refractivity: 57.0154 cm^3
• Polarizability: 21.154697 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 3.303

Product Information

• Purity: 95%