1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-amine dihydrochloride

• ChemBase ID: 236292
• Molecular Formular: C12H20Cl2N4
• Molecular Mass: 291.22
• Monoisotopic Mass: 290.10650202
• SMILES: c1(c2c(ncn1)CCC2)N1CCC(CC1)N.Cl.Cl
• Canonical SMILES: NC1CCN(CC1)c1ncnc2c1CCC2.Cl.Cl
• InChI: InChI=1S/C12H18N4.2ClH/c13-9-4-6-16(7-5-9)12-10-2-1-3-11(10)14-8-15-12;;/h8-9H,1-7,13H2;2*1H
• InChIKey: LGYMKQQXBYWFJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-amine dihydrochloride
• IUPAC Traditional name: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-amine dihydrochloride
• Synonyms: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-amine dihydrochloride

Database IDs

• MDL Number: MFCD22196562
• PubChem SID: 164292202
• PubChem CID: 71755684

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4975808
• LogD (pH = 7.4): -1.6463039
• Log P: 0.8450161
• Molar Refractivity: 65.3036 cm^3
• Polarizability: 24.317814 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.293

Product Information

• Purity: 95%