1-(pyridin-2-ylmethyl)piperazine hydrochloride

• ChemBase ID: 30319
• Molecular Formular: C10H16ClN3
• Molecular Mass: 213.70714
• Monoisotopic Mass: 213.10327521
• SMILES: N1(Cc2ncccc2)CCNCC1.Cl
• Canonical SMILES: N1CCN(CC1)Cc1ccccn1.Cl
• InChI: InChI=1S/C10H15N3.ClH/c1-2-4-12-10(3-1)9-13-7-5-11-6-8-13;/h1-4,11H,5-9H2;1H
• InChIKey: UJVJPFLFHOIGIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-ylmethyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(pyridin-2-ylmethyl)piperazine hydrochloride
• Synonyms: 1-Pyridin-2-ylmethyl-piperazine hydrochloride

Database IDs

• MDL Number: MFCD11108811
• PubChem SID: 160993626
• PubChem CID: 24761072

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8980794
• LogD (pH = 7.4): -1.5655719
• Log P: 0.24251369
• Molar Refractivity: 52.677 cm^3
• Polarizability: 20.972244 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