1-(6-chloropyrimidin-4-yl)piperidin-4-ol

• ChemBase ID: 48358
• Molecular Formular: C9H12ClN3O
• Molecular Mass: 213.66408
• Monoisotopic Mass: 213.0668897
• SMILES: c1(N2CCC(CC2)O)cc(ncn1)Cl
• Canonical SMILES: OC1CCN(CC1)c1ncnc(c1)Cl
• InChI: InChI=1S/C9H12ClN3O/c10-8-5-9(12-6-11-8)13-3-1-7(14)2-4-13/h5-7,14H,1-4H2
• InChIKey: WQFYOBVOGNPDNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloropyrimidin-4-yl)piperidin-4-ol
• IUPAC Traditional name: 1-(6-chloropyrimidin-4-yl)piperidin-4-ol
• Synonyms: 1-(6-Chloro-4-pyrimidinyl)-4-piperidinol; 1-(6-Chloropyrimidin-4-yl)-4-piperidinol

Database IDs

• CAS Number: 914347-85-6
• MDL Number: MFCD08460371
• PubChem SID: 162053121
• PubChem CID: 22309477

CALCULATED PROPERTIES

• Acid pKa: 15.177715
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.893565
• LogD (pH = 7.4): 0.8945063
• Log P: 0.8945183
• Molar Refractivity: 57.0548 cm^3
• Polarizability: 20.767752 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%