(1-methyl-1H-pyrazol-3-yl)methanol

• ChemBase ID: 78578
• Molecular Formular: C5H8N2O
• Molecular Mass: 112.12982
• Monoisotopic Mass: 112.06366289
• SMILES: n1c(ccn1C)CO
• Canonical SMILES: Cn1ccc(n1)CO
• InChI: InChI=1S/C5H8N2O/c1-7-3-2-5(4-8)6-7/h2-3,8H,4H2,1H3
• InChIKey: WCKJRVKJTUIAFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-pyrazol-3-yl)methanol
• IUPAC Traditional name: (1-methylpyrazol-3-yl)methanol
• Synonyms: (1-methyl-1H-pyrazol-3-yl)methanol; (1-Methyl-1H-pyrazol-3-yl)methanol; 3-(Hydroxymethyl)-1-methyl-1H-pyrazole 90+%

Database IDs

• CAS Number: 84547-62-6
• MDL Number: MFCD08690274
• PubChem SID: 162043341
• PubChem CID: 12845046

CALCULATED PROPERTIES

• Acid pKa: 14.069721
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2847994
• LogD (pH = 7.4): -0.28477246
• Log P: -0.284772
• Molar Refractivity: 41.2551 cm^3
• Polarizability: 11.372804 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.781

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Keep Cold

Product Information

• Purity: 95%