4-[(diethylamino)methyl]benzoic acid hydrochloride

• ChemBase ID: 797081
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: Cl.c1(C(=O)O)ccc(cc1)CN(CC)CC
• Canonical SMILES: CCN(Cc1ccc(cc1)C(=O)O)CC.Cl
• InChI: InChI=1S/C12H17NO2.ClH/c1-3-13(4-2)9-10-5-7-11(8-6-10)12(14)15;/h5-8H,3-4,9H2,1-2H3,(H,14,15);1H
• InChIKey: DRSXCOZXAABDPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(diethylamino)methyl]benzoic acid hydrochloride
• IUPAC Traditional name: 4-[(diethylamino)methyl]benzoic acid hydrochloride
• Synonyms: 4-((DiethylaMino)Methyl)benzoic acid hydrochloride

Database IDs

• CAS Number: 106261-54-5

CALCULATED PROPERTIES

• Acid pKa: 3.603917
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.44879615
• LogD (pH = 7.4): -0.44699162
• Log P: -0.44544366
• Molar Refractivity: 61.3541 cm^3
• Polarizability: 23.379284 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%