4-(piperidin-3-yl)pyrimidine dihydrochloride

• ChemBase ID: 38273
• Molecular Formular: C9H15Cl2N3
• Molecular Mass: 236.1415
• Monoisotopic Mass: 235.06430286
• SMILES: n1c(C2CNCCC2)ccnc1.Cl.Cl
• Canonical SMILES: C1CCC(CN1)c1ccncn1.Cl.Cl
• InChI: InChI=1S/C9H13N3.2ClH/c1-2-8(6-10-4-1)9-3-5-11-7-12-9;;/h3,5,7-8,10H,1-2,4,6H2;2*1H
• InChIKey: YEWKPESOCVCXLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-3-yl)pyrimidine dihydrochloride
• IUPAC Traditional name: 4-(piperidin-3-yl)pyrimidine dihydrochloride
• Synonyms: 4-Piperidin-3-yl-pyrimidine dihydrochloride; 4-(piperidin-3-yl)pyrimidine dihydrochloride

Database IDs

• MDL Number: MFCD12028541
• PubChem SID: 161001580
• PubChem CID: 46737157

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7507997
• LogD (pH = 7.4): -1.7685825
• Log P: 0.44059098
• Molar Refractivity: 47.5914 cm^3
• Polarizability: 18.463606 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.039

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%