1-(pyridin-3-ylmethyl)piperazine hydrochloride

• ChemBase ID: 12782
• Molecular Formular: C10H16ClN3
• Molecular Mass: 213.70714
• Monoisotopic Mass: 213.10327521
• SMILES: c1ncc(cc1)CN1CCNCC1.Cl
• Canonical SMILES: N1CCN(CC1)Cc1cccnc1.Cl
• InChI: InChI=1S/C10H15N3.ClH/c1-2-10(8-12-3-1)9-13-6-4-11-5-7-13;/h1-3,8,11H,4-7,9H2;1H
• InChIKey: VLOXZZUJVVUYIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-ylmethyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(pyridin-3-ylmethyl)piperazine hydrochloride
• Synonyms: 1-Pyridin-3-ylmethyl-piperazine hydrochloride

Database IDs

• CAS Number: 510725-49-2
• MDL Number: MFCD06801255
• PubChem SID: 160976089
• PubChem CID: 45074811

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.00217
• LogD (pH = 7.4): -1.6689194
• Log P: 0.1610418
• Molar Refractivity: 53.1992 cm^3
• Polarizability: 20.97138 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