2-(4-aminopiperidin-1-yl)benzonitrile dihydrochloride

• ChemBase ID: 265810
• Molecular Formular: C12H17Cl2N3
• Molecular Mass: 274.18948
• Monoisotopic Mass: 273.07995292
• SMILES: N1(c2c(C#N)cccc2)CCC(CC1)N.Cl.Cl
• Canonical SMILES: N#Cc1ccccc1N1CCC(CC1)N.Cl.Cl
• InChI: InChI=1S/C12H15N3.2ClH/c13-9-10-3-1-2-4-12(10)15-7-5-11(14)6-8-15;;/h1-4,11H,5-8,14H2;2*1H
• InChIKey: FSODNGPUMHMIPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminopiperidin-1-yl)benzonitrile dihydrochloride
• IUPAC Traditional name: 2-(4-aminopiperidin-1-yl)benzonitrile dihydrochloride
• Synonyms: 2-(4-aminopiperidin-1-yl)benzonitrile dihydrochloride

Database IDs

• MDL Number: MFCD14705855
• PubChem SID: 164321720
• PubChem CID: 47002523

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8709419
• LogD (pH = 7.4): -1.3367218
• Log P: 1.1485636
• Molar Refractivity: 61.59 cm^3
• Polarizability: 23.31343 Å^3
• Polar Surface Area: 53.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): 0.823

Product Information

• Purity: 95%