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

• ChemBase ID: 264852
• Molecular Formular: C17H18ClN3O2
• Molecular Mass: 331.79672
• Monoisotopic Mass: 331.10875451
• SMILES: c1(c(C(=O)O)cccn1)N1CCN(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)CN1CCN(CC1)c1ncccc1C(=O)O
• InChI: InChI=1S/C17H18ClN3O2/c18-14-4-1-3-13(11-14)12-20-7-9-21(10-8-20)16-15(17(22)23)5-2-6-19-16/h1-6,11H,7-10,12H2,(H,22,23)
• InChIKey: LUWYSIYXLZHYHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705652
• PubChem SID: 164320762
• PubChem CID: 45423396

CALCULATED PROPERTIES

• Acid pKa: 2.2452648
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7348313
• LogD (pH = 7.4): 0.45353857
• Log P: 0.85051477
• Molar Refractivity: 91.3669 cm^3
• Polarizability: 34.370914 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 1.531

Product Information

• Purity: 95%