4-{[methyl(prop-2-en-1-yl)amino]methyl}benzoic acid hydrochloride

• ChemBase ID: 274366
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: C(=O)(c1ccc(CN(CC=C)C)cc1)O.Cl
• Canonical SMILES: C=CCN(Cc1ccc(cc1)C(=O)O)C.Cl
• InChI: InChI=1S/C12H15NO2.ClH/c1-3-8-13(2)9-10-4-6-11(7-5-10)12(14)15;/h3-7H,1,8-9H2,2H3,(H,14,15);1H
• InChIKey: NGETVBJAUQHXSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[methyl(prop-2-en-1-yl)amino]methyl}benzoic acid hydrochloride
• IUPAC Traditional name: 4-{[methyl(prop-2-en-1-yl)amino]methyl}benzoic acid hydrochloride
• Synonyms: 4-{[methyl(prop-2-en-1-yl)amino]methyl}benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD18838791
• PubChem SID: 164330276
• PubChem CID: 54593137

CALCULATED PROPERTIES

• Acid pKa: 3.608627
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.42587054
• LogD (pH = 7.4): -0.44218794
• Log P: -0.4233197
• Molar Refractivity: 61.0196 cm^3
• Polarizability: 23.139198 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 0.223

Product Information

• Purity: 95%