1-(pyridin-4-ylmethyl)piperazine hydrochloride

• ChemBase ID: 10914
• Molecular Formular: C10H16ClN3
• Molecular Mass: 213.70714
• Monoisotopic Mass: 213.10327521
• SMILES: N1(Cc2ccncc2)CCNCC1.Cl
• Canonical SMILES: N1CCN(CC1)Cc1ccncc1.Cl
• InChI: InChI=1S/C10H15N3.ClH/c1-3-11-4-2-10(1)9-13-7-5-12-6-8-13;/h1-4,12H,5-9H2;1H
• InChIKey: OHKRNIHPWOZBJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-4-ylmethyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(pyridin-4-ylmethyl)piperazine hydrochloride
• Synonyms: 1-(Pyridin-4-ylmethyl)piperazine hydrochloride

Database IDs

• CAS Number: 416852-29-4
• MDL Number: MFCD06801256
• PubChem SID: 160974221
• PubChem CID: 45074739

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0242574
• LogD (pH = 7.4): -1.675863
• Log P: 0.1610418
• Molar Refractivity: 53.1992 cm^3
• Polarizability: 20.971119 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false