2-(3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-ol

• ChemBase ID: 243248
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: n1[nH]c(c(c1C)CCO)C
• Canonical SMILES: OCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C7H12N2O/c1-5-7(3-4-10)6(2)9-8-5/h10H,3-4H2,1-2H3,(H,8,9)
• InChIKey: HXTNUHPVNBFSDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-ol
• IUPAC Traditional name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanol
• Synonyms: 2-(3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-ol; 2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanol

Database IDs

• CAS Number: 83467-31-6
• MDL Number: MFCD08700885
• PubChem SID: 164299158
• PubChem CID: 12762342

CALCULATED PROPERTIES

• Acid pKa: 15.607848
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.12607862
• LogD (pH = 7.4): 0.1296273
• Log P: 0.12967274
• Molar Refractivity: 41.0575 cm^3
• Polarizability: 14.89127 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): -0.36

Product Information

• Purity: 95%