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

• ChemBase ID: 247384
• Molecular Formular: C9H13ClN4O
• Molecular Mass: 228.67872
• Monoisotopic Mass: 228.07778874
• SMILES: N1(c2ncccc2N)CC(=O)NCC1.Cl
• Canonical SMILES: O=C1NCCN(C1)c1ncccc1N.Cl
• InChI: InChI=1S/C9H12N4O.ClH/c10-7-2-1-3-12-9(7)13-5-4-11-8(14)6-13;/h1-3H,4-6,10H2,(H,11,14);1H
• InChIKey: RBGCJDZADJOPJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-aminopyridin-2-yl)piperazin-2-one hydrochloride
• IUPAC Traditional name: 4-(3-aminopyridin-2-yl)piperazin-2-one hydrochloride
• Synonyms: 4-(3-aminopyridin-2-yl)piperazin-2-one hydrochloride

Database IDs

• PubChem SID: 164303294
• PubChem CID: 71758210

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

• Hydrophobicity(logP): -0.089

Product Information

• Purity: 95%