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

• ChemBase ID: 264831
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: C(=O)(c1ccc(N(CC)C)cc1)O.Cl
• Canonical SMILES: CCN(c1ccc(cc1)C(=O)O)C.Cl
• InChI: InChI=1S/C10H13NO2.ClH/c1-3-11(2)9-6-4-8(5-7-9)10(12)13;/h4-7H,3H2,1-2H3,(H,12,13);1H
• InChIKey: TYBNGYAZAHHXSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705647
• PubChem SID: 164320741
• PubChem CID: 47002298

CALCULATED PROPERTIES

• Acid pKa: 4.7968655
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2341352
• LogD (pH = 7.4): -0.5310254
• Log P: 1.9001163
• Molar Refractivity: 52.4914 cm^3
• Polarizability: 19.315203 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 2.774

Product Information

• Purity: 95%