1-(1H-purin-6-yl)piperidin-4-amine dihydrochloride

• ChemBase ID: 270434
• Molecular Formular: C10H16Cl2N6
• Molecular Mass: 291.18024
• Monoisotopic Mass: 290.0813499
• SMILES: c12c(N3CCC(CC3)N)[nH]cnc1ncn2.Cl.Cl
• Canonical SMILES: NC1CCN(CC1)c1[nH]cnc2c1ncn2.Cl.Cl
• InChI: InChI=1S/C10H14N6.2ClH/c11-7-1-3-16(4-2-7)10-8-9(13-5-12-8)14-6-15-10;;/h5-7H,1-4,11H2,(H,12,13,14,15);2*1H
• InChIKey: SMZWGQQFUVHAIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-purin-6-yl)piperidin-4-amine dihydrochloride
• IUPAC Traditional name: 1-(1H-purin-6-yl)piperidin-4-amine dihydrochloride
• Synonyms: 1-(1H-purin-6-yl)piperidin-4-amine dihydrochloride

Database IDs

• MDL Number: MFCD17480389
• PubChem SID: 164326344
• PubChem CID: 50988406

CALCULATED PROPERTIES

• Acid pKa: 9.994159
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5931244
• LogD (pH = 7.4): -2.6513681
• Log P: -0.57403994
• Molar Refractivity: 62.0198 cm^3
• Polarizability: 23.354107 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 339 - 341°C
• Hydrophobicity(logP): -0.624

Product Information

• Purity: 95%