[1-(oxan-2-yl)-1H-pyrazol-4-yl]methanol

• ChemBase ID: 796359
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: C(O)c1cnn(c1)C1OCCCC1
• Canonical SMILES: OCc1cnn(c1)C1CCCCO1
• InChI: InChI=1S/C9H14N2O2/c12-7-8-5-10-11(6-8)9-3-1-2-4-13-9/h5-6,9,12H,1-4,7H2
• InChIKey: PBHINQDJZGHENZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(oxan-2-yl)-1H-pyrazol-4-yl]methanol
• IUPAC Traditional name: [1-(oxan-2-yl)pyrazol-4-yl]methanol
• Synonyms: (1-(Tetrahydro-2H-pyran-2-yl)-1H-pyrazol-4-yl)Methanol

Database IDs

• CAS Number: 1038392-13-0

CALCULATED PROPERTIES

• Acid pKa: 14.583319
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.53429204
• LogD (pH = 7.4): 0.5343229
• Log P: 0.53432333
• Molar Refractivity: 59.8108 cm^3
• Polarizability: 18.785742 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%