[1-(pyrimidin-2-yl)piperidin-4-yl]methanol

• ChemBase ID: 80715
• Molecular Formular: C10H15N3O
• Molecular Mass: 193.2456
• Monoisotopic Mass: 193.12151212
• SMILES: N1(c2ncccn2)CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C10H15N3O/c14-8-9-2-6-13(7-3-9)10-11-4-1-5-12-10/h1,4-5,9,14H,2-3,6-8H2
• InChIKey: ZUNGTEUNVMHDIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(pyrimidin-2-yl)piperidin-4-yl]methanol
• IUPAC Traditional name: [1-(pyrimidin-2-yl)piperidin-4-yl]methanol
• Synonyms: [1-(2-pyrimidinyl)-4-piperidinyl]methanol; 1-(Pyrimidin-2yl)piperidin-4-ylmethanol

Database IDs

• CAS Number: 111247-61-1
• MDL Number: MFCD03086127
• PubChem SID: 162067835
• PubChem CID: 2776521

CALCULATED PROPERTIES

• Acid pKa: 15.467147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6129737
• LogD (pH = 7.4): 0.61519724
• Log P: 0.6152257
• Molar Refractivity: 55.6392 cm^3
• Polarizability: 20.624681 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%