4-(pyrrolidin-1-yl)pyridin-3-amine dihydrochloride

• ChemBase ID: 260924
• Molecular Formular: C9H15Cl2N3
• Molecular Mass: 236.1415
• Monoisotopic Mass: 235.06430286
• SMILES: N1(c2c(N)cncc2)CCCC1.Cl.Cl
• Canonical SMILES: Nc1cnccc1N1CCCC1.Cl.Cl
• InChI: InChI=1S/C9H13N3.2ClH/c10-8-7-11-4-3-9(8)12-5-1-2-6-12;;/h3-4,7H,1-2,5-6,10H2;2*1H
• InChIKey: UVVGNDKGDICRRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidin-1-yl)pyridin-3-amine dihydrochloride
• IUPAC Traditional name: 4-(pyrrolidin-1-yl)pyridin-3-amine dihydrochloride
• Synonyms: 4-(pyrrolidin-1-yl)pyridin-3-amine dihydrochloride

Database IDs

• MDL Number: MFCD12197258
• PubChem SID: 164316834
• PubChem CID: 45791659

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.54389864
• LogD (pH = 7.4): -0.4785891
• Log P: 0.44048876
• Molar Refractivity: 50.5711 cm^3
• Polarizability: 18.340944 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 1.146

Product Information

• Purity: 95%