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

• ChemBase ID: 290122
• Molecular Formular: C9H12ClN3O
• Molecular Mass: 213.66408
• Monoisotopic Mass: 213.0668897
• SMILES: OC1CCN(c2nc(Cl)ncc2)CC1
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)Cl
• InChI: InChI=1S/C9H12ClN3O/c10-9-11-4-1-8(12-9)13-5-2-7(14)3-6-13/h1,4,7,14H,2-3,5-6H2
• InChIKey: WKJWKWOJWJVUCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 94222-07-8
• MDL Number: MFCD09743694
• PubChem SID: 180675653
• PubChem CID: 13340661

CALCULATED PROPERTIES

• Acid pKa: 15.177715
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9783545
• LogD (pH = 7.4): 0.9788406
• Log P: 0.9788468
• Molar Refractivity: 56.6873 cm^3
• Polarizability: 20.827166 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%