1-(6-nitropyridin-3-yl)piperazine hydrochloride

• ChemBase ID: 264603
• Molecular Formular: C9H13ClN4O2
• Molecular Mass: 244.67812
• Monoisotopic Mass: 244.07270336
• SMILES: [N+](=O)(c1ncc(N2CCNCC2)cc1)[O-].Cl
• Canonical SMILES: [O-][N+](=O)c1ccc(cn1)N1CCNCC1.Cl
• InChI: InChI=1S/C9H12N4O2.ClH/c14-13(15)9-2-1-8(7-11-9)12-5-3-10-4-6-12;/h1-2,7,10H,3-6H2;1H
• InChIKey: YXVDXGVAUQKDPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-nitropyridin-3-yl)piperazine hydrochloride
• IUPAC Traditional name: 1-(6-nitropyridin-3-yl)piperazine hydrochloride
• Synonyms: 1-(6-nitropyridin-3-yl)piperazine hydrochloride

Database IDs

• MDL Number: MFCD13368249
• PubChem SID: 164320513
• PubChem CID: 47002240

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0999794
• LogD (pH = 7.4): -0.5342845
• Log P: 0.8621306
• Molar Refractivity: 56.7233 cm^3
• Polarizability: 20.648617 Å^3
• Polar Surface Area: 73.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.561

Product Information

• Purity: 95%