4-(3-aminopyridin-2-yl)piperazin-2-one

• ChemBase ID: 48518
• Molecular Formular: C9H12N4O
• Molecular Mass: 192.21778
• Monoisotopic Mass: 192.10111102
• SMILES: N1(c2ncccc2N)CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)c1ncccc1N
• InChI: InChI=1S/C9H12N4O/c10-7-2-1-3-12-9(7)13-5-4-11-8(14)6-13/h1-3H,4-6,10H2,(H,11,14)
• InChIKey: CJXOFPWQCZWCNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-aminopyridin-2-yl)piperazin-2-one
• IUPAC Traditional name: 4-(3-aminopyridin-2-yl)piperazin-2-one
• Synonyms: 4-(3-Amino-2-pyridinyl)-2-piperazinone; 4-(3-aminopyridin-2-yl)piperazin-2-one

Database IDs

• MDL Number: MFCD09040654
• PubChem SID: 162053281
• PubChem CID: 16228717

CALCULATED PROPERTIES

• Acid pKa: 14.002657
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8047587
• LogD (pH = 7.4): -0.7618115
• Log P: -0.64765936
• Molar Refractivity: 54.1781 cm^3
• Polarizability: 19.58113 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.905
• Hydrophobicity(logP): -0.089

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%