4-(piperidin-2-yl)pyrimidine dihydrochloride

• ChemBase ID: 63016
• Molecular Formular: C9H15Cl2N3
• Molecular Mass: 236.1415
• Monoisotopic Mass: 235.06430286
• SMILES: n1c(C2NCCCC2)ccnc1.Cl.Cl
• Canonical SMILES: C1CCC(NC1)c1ccncn1.Cl.Cl
• InChI: InChI=1S/C9H13N3.2ClH/c1-2-5-11-8(3-1)9-4-6-10-7-12-9;;/h4,6-8,11H,1-3,5H2;2*1H
• InChIKey: NMNISCWTRKRDFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-2-yl)pyrimidine dihydrochloride
• IUPAC Traditional name: 4-(piperidin-2-yl)pyrimidine dihydrochloride
• Synonyms: 4-Piperidin-2-yl-pyrimidine dihydrochloride

Database IDs

• MDL Number: MFCD21606250
• PubChem SID: 162028755
• PubChem CID: 71298975

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8676609
• LogD (pH = 7.4): -0.14228435
• Log P: 0.7518786
• Molar Refractivity: 47.3354 cm^3
• Polarizability: 18.540037 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false