1-(pyridine-4-carbonyl)piperazine hydrochloride

• ChemBase ID: 50264
• Molecular Formular: C10H14ClN3O
• Molecular Mass: 227.69066
• Monoisotopic Mass: 227.08253976
• SMILES: C(=O)(N1CCNCC1)c1ccncc1.Cl
• Canonical SMILES: O=C(c1ccncc1)N1CCNCC1.Cl
• InChI: InChI=1S/C10H13N3O.ClH/c14-10(9-1-3-11-4-2-9)13-7-5-12-6-8-13;/h1-4,12H,5-8H2;1H
• InChIKey: LALWKPAAGSOTKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridine-4-carbonyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(pyridine-4-carbonyl)piperazine hydrochloride
• Synonyms: 1-Piperazinyl(4-pyridinyl)methanone hydrochloride

Database IDs

• CAS Number: 39640-04-5
• MDL Number: MFCD19442202
• PubChem SID: 162055027
• PubChem CID: 54759136

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7592158
• LogD (pH = 7.4): -1.0425196
• Log P: -0.48236254
• Molar Refractivity: 53.5283 cm^3
• Polarizability: 20.42912 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false