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

• ChemBase ID: 264929
• Molecular Formular: C18H22ClN3O3
• Molecular Mass: 363.83858
• Monoisotopic Mass: 363.13496926
• SMILES: c1(c(C(=O)O)cccn1)N1CCN(Cc2ccc(cc2)OC)CC1.Cl
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1)c1ncccc1C(=O)O.Cl
• InChI: InChI=1S/C18H21N3O3.ClH/c1-24-15-6-4-14(5-7-15)13-20-9-11-21(12-10-20)17-16(18(22)23)3-2-8-19-17;/h2-8H,9-13H2,1H3,(H,22,23);1H
• InChIKey: CBRFKYGOMFUPMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705676
• PubChem SID: 164320839
• PubChem CID: 47002327

CALCULATED PROPERTIES

• Log P: -0.10688758
• Molar Refractivity: 93.0253 cm^3
• Polarizability: 35.015247 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 2.232564
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.23675096
• LogD (pH = 7.4): -0.2718243

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): 0.737

Product Information

• Purity: 95%