(1-methyl-1H-pyrazol-5-yl)methanol

• ChemBase ID: 71468
• Molecular Formular: C5H8N2O
• Molecular Mass: 112.12982
• Monoisotopic Mass: 112.06366289
• SMILES: n1n(c(cc1)CO)C
• Canonical SMILES: Cn1nccc1CO
• InChI: InChI=1S/C5H8N2O/c1-7-5(4-8)2-3-6-7/h2-3,8H,4H2,1H3
• InChIKey: WQFOGLYQVFBDEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-pyrazol-5-yl)methanol
• IUPAC Traditional name: (2-methylpyrazol-3-yl)methanol
• Synonyms: (1-Methyl-1H-pyrazol-5-yl)methanol; (1-Methyl-1H-pyrazol-5-yl)methanol; 5-(Hydroxymethyl)-1-methyl-1H-pyrazole

Database IDs

• CAS Number: 84547-61-5
• MDL Number: MFCD08556301
• PubChem SID: 162037055
• PubChem CID: 11815316

CALCULATED PROPERTIES

• Acid pKa: 14.475933
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.44633797
• LogD (pH = 7.4): -0.446244
• Log P: -0.44624278
• Molar Refractivity: 41.6548 cm^3
• Polarizability: 11.372534 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-59.5°C; 58 - 60°C
• Hydrophobicity(logP): -0.781

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant

Product Information

• Purity: 95%; 97%