(1,3-dimethyl-1H-pyrazol-5-yl)methanol

• ChemBase ID: 80602
• Molecular Formular: C6H10N2O
• Molecular Mass: 126.1564
• Monoisotopic Mass: 126.07931295
• SMILES: n1c(cc(n1C)CO)C
• Canonical SMILES: Cn1nc(cc1CO)C
• InChI: InChI=1S/C6H10N2O/c1-5-3-6(4-9)8(2)7-5/h3,9H,4H2,1-2H3
• InChIKey: GUJDKMVLHCJODO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,3-dimethyl-1H-pyrazol-5-yl)methanol
• IUPAC Traditional name: (2,5-dimethylpyrazol-3-yl)methanol
• Synonyms: (1,3-Dimethyl-1H-pyrazol-5-yl)methanol; 1,3-Dimethyl-5-(hydroxymethyl)-1H-pyrazole; (1,3-dimethyl-1H-pyrazol-5-yl)methanol

Database IDs

• CAS Number: 57012-20-1
• MDL Number: MFCD02682037
• PubChem SID: 162067722
• PubChem CID: 2776363

CALCULATED PROPERTIES

• Acid pKa: 14.472627
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.31564006
• LogD (pH = 7.4): -0.3148823
• Log P: -0.3148726
• Molar Refractivity: 46.2463 cm^3
• Polarizability: 13.127419 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 117-118°C/0.8mm
• Hydrophobicity(logP): -0.512

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 97%