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

• ChemBase ID: 66371
• Molecular Formular: C9H13N3O
• Molecular Mass: 179.21902
• Monoisotopic Mass: 179.10586205
• SMILES: N1(CCC(CC1)O)c1ncccn1
• Canonical SMILES: OC1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C9H13N3O/c13-8-2-6-12(7-3-8)9-10-4-1-5-11-9/h1,4-5,8,13H,2-3,6-7H2
• InChIKey: ZATIGSFNFLXZAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrimidin-2-yl)piperidin-4-ol
• IUPAC Traditional name: 1-(pyrimidin-2-yl)piperidin-4-ol
• Synonyms: 1-Pyrimidin-2-yl-piperidin-4-ol; 1-(pyrimidin-2-yl)piperidin-4-ol

Database IDs

• CAS Number: 893755-98-1
• MDL Number: MFCD05864742
• PubChem SID: 162032109
• PubChem CID: 20234098

CALCULATED PROPERTIES

• Acid pKa: 15.177564
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.15238167
• LogD (pH = 7.4): 0.1545966
• Log P: 0.15462492
• Molar Refractivity: 50.8212 cm^3
• Polarizability: 18.788359 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+%