1-(pyridine-2-carbonyl)piperazine

• ChemBase ID: 50262
• Molecular Formular: C10H13N3O
• Molecular Mass: 191.22972
• Monoisotopic Mass: 191.10586205
• SMILES: C(=O)(N1CCNCC1)c1ncccc1
• Canonical SMILES: O=C(c1ccccn1)N1CCNCC1
• InChI: InChI=1S/C10H13N3O/c14-10(9-3-1-2-4-12-9)13-7-5-11-6-8-13/h1-4,11H,5-8H2
• InChIKey: IULDWWUGMGLWOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridine-2-carbonyl)piperazine
• IUPAC Traditional name: 1-(pyridine-2-carbonyl)piperazine
• Synonyms: 1-Piperazinyl(2-pyridinyl)methanone hydrochloride; 1-(pyridin-2-ylcarbonyl)piperazine

Database IDs

• CAS Number: 39639-98-0
• MDL Number: MFCD09971513; MFCD08444693
• PubChem SID: 162055025
• PubChem CID: 181639

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3704703
• LogD (pH = 7.4): -0.6565775
• Log P: -0.09651222
• Molar Refractivity: 53.1563 cm^3
• Polarizability: 20.434656 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233°C
• Hydrophobicity(logP): -0.343

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%