4-({[2-(pyridin-4-yl)ethyl]amino}methyl)benzoic acid dihydrochloride

• ChemBase ID: 237615
• Molecular Formular: C15H18Cl2N2O2
• Molecular Mass: 329.22162
• Monoisotopic Mass: 328.07453319
• SMILES: C(=O)(c1ccc(cc1)CNCCc1ccncc1)O.Cl.Cl
• Canonical SMILES: OC(=O)c1ccc(cc1)CNCCc1ccncc1.Cl.Cl
• InChI: InChI=1S/C15H16N2O2.2ClH/c18-15(19)14-3-1-13(2-4-14)11-17-10-7-12-5-8-16-9-6-12;;/h1-6,8-9,17H,7,10-11H2,(H,18,19);2*1H
• InChIKey: VOXXHWYLGHNRLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[2-(pyridin-4-yl)ethyl]amino}methyl)benzoic acid dihydrochloride
• IUPAC Traditional name: 4-({[2-(pyridin-4-yl)ethyl]amino}methyl)benzoic acid dihydrochloride
• Synonyms: 4-({[2-(pyridin-4-yl)ethyl]amino}methyl)benzoic acid dihydrochloride

Database IDs

• MDL Number: MFCD22369979
• PubChem SID: 164293525
• PubChem CID: 71755964

CALCULATED PROPERTIES

• Log P: -0.49416435
• Molar Refractivity: 73.7729 cm^3
• Polarizability: 28.313572 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.789755
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.71189404
• LogD (pH = 7.4): -0.49178895

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): -0.417

Product Information

• Purity: 95%