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

• ChemBase ID: 265528
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: C(=O)(c1ccc(N(C(C)C)CC)cc1)O.Cl
• Canonical SMILES: CCN(c1ccc(cc1)C(=O)O)C(C)C.Cl
• InChI: InChI=1S/C12H17NO2.ClH/c1-4-13(9(2)3)11-7-5-10(6-8-11)12(14)15;/h5-9H,4H2,1-3H3,(H,14,15);1H
• InChIKey: JCYLOMDWPFYPFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705779
• PubChem SID: 164321438
• PubChem CID: 47002428

CALCULATED PROPERTIES

• Acid pKa: 4.942097
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9729744
• LogD (pH = 7.4): 0.23649074
• Log P: 2.4708622
• Molar Refractivity: 61.6588 cm^3
• Polarizability: 22.995016 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 3.612

Product Information

• Purity: 95%