2-(4-aminopiperidin-1-yl)pyridine-3-carbonitrile dihydrochloride

• ChemBase ID: 33933
• Molecular Formular: C11H16Cl2N4
• Molecular Mass: 275.17754
• Monoisotopic Mass: 274.07520189
• SMILES: c1(N2CCC(CC2)N)c(C#N)cccn1.Cl.Cl
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)N.Cl.Cl
• InChI: InChI=1S/C11H14N4.2ClH/c12-8-9-2-1-5-14-11(9)15-6-3-10(13)4-7-15;;/h1-2,5,10H,3-4,6-7,13H2;2*1H
• InChIKey: RCLXJRPPISPFAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminopiperidin-1-yl)pyridine-3-carbonitrile dihydrochloride
• IUPAC Traditional name: 2-(4-aminopiperidin-1-yl)pyridine-3-carbonitrile dihydrochloride
• Synonyms: 2-(4-Aminopiperidin-1-yl)nicotinonitrile dihydrochloride

Database IDs

• MDL Number: MFCD12026965
• PubChem SID: 160997240
• PubChem CID: 46736935

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.495044
• LogD (pH = 7.4): -1.9599104
• Log P: 0.5253488
• Molar Refractivity: 59.7466 cm^3
• Polarizability: 22.406122 Å^3
• Polar Surface Area: 65.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: 2 HCl