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

• ChemBase ID: 265303
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: C(=O)(c1ccc(N(CC)CCC)cc1)O.Cl
• Canonical SMILES: CCCN(c1ccc(cc1)C(=O)O)CC.Cl
• InChI: InChI=1S/C12H17NO2.ClH/c1-3-9-13(4-2)11-7-5-10(6-8-11)12(14)15;/h5-8H,3-4,9H2,1-2H3,(H,14,15);1H
• InChIKey: KVYQVRAFLVXHOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705726
• PubChem SID: 164321213
• PubChem CID: 47002370

CALCULATED PROPERTIES

• Acid pKa: 3.6366022
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0640547
• LogD (pH = 7.4): 0.34564766
• Log P: 2.4840837
• Molar Refractivity: 61.764 cm^3
• Polarizability: 22.995142 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 3.832

Product Information

• Purity: 95%