2-(4-methylpiperazin-1-yl)pyridine-3-carbaldehyde hydrochloride

• ChemBase ID: 121143
• Molecular Formular: C11H16ClN3O
• Molecular Mass: 241.71724
• Monoisotopic Mass: 241.09818983
• SMILES: c1(N2CCN(CC2)C)c(C=O)cccn1.Cl
• Canonical SMILES: O=Cc1cccnc1N1CCN(CC1)C.Cl
• InChI: InChI=1S/C11H15N3O.ClH/c1-13-5-7-14(8-6-13)11-10(9-15)3-2-4-12-11;/h2-4,9H,5-8H2,1H3;1H
• InChIKey: RULZQCJRDAOTIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperazin-1-yl)pyridine-3-carbaldehyde hydrochloride
• IUPAC Traditional name: 2-(4-methylpiperazin-1-yl)pyridine-3-carbaldehyde hydrochloride
• Synonyms: 2-(4-methylpiperazin-1-yl)nicotinaldehyde hydrochloride

Database IDs

• PubChem SID: 162215496
• PubChem CID: 71308062

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.14739135
• LogD (pH = 7.4): 0.95093703
• Log P: 1.0176967
• Molar Refractivity: 61.2773 cm^3
• Polarizability: 22.46979 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl