4-(piperidin-3-yl)pyrimidin-2-amine dihydrochloride

• ChemBase ID: 62329
• Molecular Formular: C9H16Cl2N4
• Molecular Mass: 251.15614
• Monoisotopic Mass: 250.07520189
• SMILES: n1c(nccc1C1CNCCC1)N.Cl.Cl
• Canonical SMILES: Nc1nccc(n1)C1CCCNC1.Cl.Cl
• InChI: InChI=1S/C9H14N4.2ClH/c10-9-12-5-3-8(13-9)7-2-1-4-11-6-7;;/h3,5,7,11H,1-2,4,6H2,(H2,10,12,13);2*1H
• InChIKey: KYLPKGMNDUFYDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-3-yl)pyrimidin-2-amine dihydrochloride
• IUPAC Traditional name: 4-(piperidin-3-yl)pyrimidin-2-amine dihydrochloride
• Synonyms: 4-Piperidin-3-yl-pyrimidin-2-ylamine dihydrochloride

Database IDs

• MDL Number: MFCD21605920
• PubChem SID: 162028068
• PubChem CID: 71298669

CALCULATED PROPERTIES

• Acid pKa: 16.731743
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9175198
• LogD (pH = 7.4): -1.982235
• Log P: 0.29045105
• Molar Refractivity: 52.2378 cm^3
• Polarizability: 19.60334 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false