2-(1H-pyrazol-1-yl)ethan-1-ol

• ChemBase ID: 60307
• Molecular Formular: C5H8N2O
• Molecular Mass: 112.12982
• Monoisotopic Mass: 112.06366289
• SMILES: n1(cccn1)CCO
• Canonical SMILES: OCCn1cccn1
• InChI: InChI=1S/C5H8N2O/c8-5-4-7-3-1-2-6-7/h1-3,8H,4-5H2
• InChIKey: DXFBKDSQMUFYLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(pyrazol-1-yl)ethanol
• Synonyms: 2-(1H-pyrazol-1-yl)ethan-1-ol; N-(β-HYDROXYETHYL)PYRAZOLE; 2-(1H-Pyrazol-1-yl)ethanol; 2-(1H-Pyrazol-1-yl)ethan-1-ol; 1-(2-Hydroxyethyl)-1H-pyrazole

Database IDs

• CAS Number: 6314-23-4
• MDL Number: MFCD00046076
• PubChem SID: 162026048
• PubChem CID: 237031

CALCULATED PROPERTIES

• Acid pKa: 15.398184
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.28912604
• LogD (pH = 7.4): -0.28899777
• Log P: -0.28899613
• Molar Refractivity: 41.2537 cm^3
• Polarizability: 11.376858 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.435

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 05213597

MP Biomedicals Rare Chemical collection