2-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase ID: 42324
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: n1(nc(cc1C)C)CCO
• Canonical SMILES: Cc1cc(nn1CCO)C
• InChI: InChI=1S/C7H12N2O/c1-6-5-7(2)9(8-6)3-4-10/h5,10H,3-4H2,1-2H3
• InChIKey: ZGJJEKYPEQXOBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(3,5-dimethylpyrazol-1-yl)ethanol
• Synonyms: 2-(3,5-Dimethyl-1H-pyrazol-1-yl)-1-ethanol; 2-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-ol

Database IDs

• CAS Number: 20000-80-0
• MDL Number: MFCD00141692
• PubChem SID: 162047087
• PubChem CID: 259665

CALCULATED PROPERTIES

• Acid pKa: 15.40052
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.039019335
• LogD (pH = 7.4): 0.041898515
• Log P: 0.041935354
• Molar Refractivity: 50.9949 cm^3
• Polarizability: 14.889719 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 64 °C; 61-64°C; 74 - 76°C
• Hydrophobicity(logP): 0.103

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%