1-(2-chloropyrimidin-4-yl)piperidin-3-ol

• ChemBase ID: 309114
• Molecular Formular: C9H12ClN3O
• Molecular Mass: 213.66408
• Monoisotopic Mass: 213.0668897
• SMILES: n1c(N2CC(O)CCC2)ccnc1Cl
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)Cl
• InChI: InChI=1S/C9H12ClN3O/c10-9-11-4-3-8(12-9)13-5-1-2-7(14)6-13/h3-4,7,14H,1-2,5-6H2
• InChIKey: OZTKPDVMLVHPOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloropyrimidin-4-yl)piperidin-3-ol
• IUPAC Traditional name: 1-(2-chloropyrimidin-4-yl)piperidin-3-ol
• Synonyms: 1-(2-chloropyrimidin-4-yl)piperidin-3-ol

Database IDs

• CAS Number: 945895-48-7
• MDL Number: MFCD09756898

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4357808
• LogD (pH = 7.4): 1.4362438
• Log P: 1.4362497
• Molar Refractivity: 56.4665 cm^3
• Polarizability: 20.827118 Å^3
• Polar Surface Area: 49.25 Å^2