2-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}pyridine-3-carboxylic acid hydrochloride

• ChemBase ID: 264928
• Molecular Formular: C17H19Cl2N3O2
• Molecular Mass: 368.25766
• Monoisotopic Mass: 367.08543222
• SMILES: c1(c(C(=O)O)cccn1)N1CCN(Cc2ccc(Cl)cc2)CC1.Cl
• Canonical SMILES: Clc1ccc(cc1)CN1CCN(CC1)c1ncccc1C(=O)O.Cl
• InChI: InChI=1S/C17H18ClN3O2.ClH/c18-14-5-3-13(4-6-14)12-20-8-10-21(11-9-20)16-15(17(22)23)2-1-7-19-16;/h1-7H,8-12H2,(H,22,23);1H
• InChIKey: KIDNOACUWMAEAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}pyridine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}pyridine-3-carboxylic acid hydrochloride
• Synonyms: 2-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}pyridine-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD14705675
• PubChem SID: 164320838
• PubChem CID: 47002326

CALCULATED PROPERTIES

• Acid pKa: 2.24582
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7560867
• LogD (pH = 7.4): 0.45118394
• Log P: 0.8692984
• Molar Refractivity: 91.3669 cm^3
• Polarizability: 34.37032 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238 - 240°C
• Hydrophobicity(logP): 1.531

Product Information

• Purity: 95%