5-nitro-N-(pyrrolidin-3-yl)pyridin-2-amine dihydrochloride

• ChemBase ID: 276512
• Molecular Formular: C9H14Cl2N4O2
• Molecular Mass: 281.13906
• Monoisotopic Mass: 280.04938107
• SMILES: [N+](=O)(c1cnc(NC2CCNC2)cc1)[O-].Cl.Cl
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1)NC1CNCC1.Cl.Cl
• InChI: InChI=1S/C9H12N4O2.2ClH/c14-13(15)8-1-2-9(11-6-8)12-7-3-4-10-5-7;;/h1-2,6-7,10H,3-5H2,(H,11,12);2*1H
• InChIKey: MYRSVOFSSYTXBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-N-(pyrrolidin-3-yl)pyridin-2-amine dihydrochloride
• IUPAC Traditional name: 5-nitro-N-(pyrrolidin-3-yl)pyridin-2-amine dihydrochloride
• Synonyms: 5-nitro-N-(pyrrolidin-3-yl)pyridin-2-amine dihydrochloride

Database IDs

• MDL Number: MFCD19382210
• PubChem SID: 164332422
• PubChem CID: 54594220

CALCULATED PROPERTIES

• Acid pKa: 17.956968
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8844078
• LogD (pH = 7.4): -2.4125159
• Log P: 0.34659168
• Molar Refractivity: 57.0241 cm^3
• Polarizability: 20.640514 Å^3
• Polar Surface Area: 82.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.837

Product Information

• Purity: 95%