1-(2-chloropyridine-4-carbonyl)-4-methylpiperazine hydrochloride

• ChemBase ID: 33509
• Molecular Formular: C11H15Cl2N3O
• Molecular Mass: 276.1623
• Monoisotopic Mass: 275.05921748
• SMILES: C(=O)(N1CCN(CC1)C)c1cc(ncc1)Cl.Cl
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccnc(c1)Cl.Cl
• InChI: InChI=1S/C11H14ClN3O.ClH/c1-14-4-6-15(7-5-14)11(16)9-2-3-13-10(12)8-9;/h2-3,8H,4-7H2,1H3;1H
• InChIKey: AKGYQYZIQCVQPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloropyridine-4-carbonyl)-4-methylpiperazine hydrochloride
• IUPAC Traditional name: 1-(2-chloropyridine-4-carbonyl)-4-methylpiperazine hydrochloride
• Synonyms: 1-(2-Chloroisonicotinoyl)-4-methylpiperazine hydrochloride

Database IDs

• MDL Number: MFCD09864559
• PubChem SID: 160996816
• PubChem CID: 46736923

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5247509
• LogD (pH = 7.4): 0.6413278
• Log P: 0.7249072
• Molar Refractivity: 64.6891 cm^3
• Polarizability: 24.228437 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false