2-(trimethyl-1H-pyrazol-4-yl)ethan-1-ol

• ChemBase ID: 31170
• Molecular Formular: C8H14N2O
• Molecular Mass: 154.20956
• Monoisotopic Mass: 154.11061308
• SMILES: n1n(c(c(c1C)CCO)C)C
• Canonical SMILES: OCCc1c(C)nn(c1C)C
• InChI: InChI=1S/C8H14N2O/c1-6-8(4-5-11)7(2)10(3)9-6/h11H,4-5H2,1-3H3
• InChIKey: QESMYIFDOLAREQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1007462-48-7
• MDL Number: MFCD08060042
• PubChem SID: 160994477
• PubChem CID: 23005918

CALCULATED PROPERTIES

• Acid pKa: 15.747993
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.25069508
• LogD (pH = 7.4): 0.2533153
• Log P: 0.2533488
• Molar Refractivity: 56.2735 cm^3
• Polarizability: 16.648708 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.344

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%