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

• ChemBase ID: 66614
• Molecular Formular: C9H12ClN3O
• Molecular Mass: 213.66408
• Monoisotopic Mass: 213.0668897
• SMILES: N1(CCC(CC1)O)c1nc(ccn1)Cl
• Canonical SMILES: OC1CCN(CC1)c1nccc(n1)Cl
• InChI: InChI=1S/C9H12ClN3O/c10-8-1-4-11-9(12-8)13-5-2-7(14)3-6-13/h1,4,7,14H,2-3,5-6H2
• InChIKey: ZIFNBFBGRRTLNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 916791-08-7
• MDL Number: MFCD08752663
• PubChem SID: 162032351
• PubChem CID: 45787050

CALCULATED PROPERTIES

• Acid pKa: 15.177564
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9773559
• LogD (pH = 7.4): 0.97882795
• Log P: 0.9788468
• Molar Refractivity: 56.6873 cm^3
• Polarizability: 20.771423 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%