3-methylpyrazin-2-ol

• ChemBase ID: 297908
• Molecular Formular: C5H6N2O
• Molecular Mass: 110.11394
• Monoisotopic Mass: 110.04801282
• SMILES: Cc1c(nccn1)O
• Canonical SMILES: Cc1nccnc1O
• InChI: InChI=1S/C5H6N2O/c1-4-5(8)7-3-2-6-4/h2-3H,1H3,(H,7,8)
• InChIKey: LDQRWMQHTORUIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpyrazin-2-ol
• IUPAC Traditional name: 3-methylpyrazin-2-ol
• Synonyms: 3-Methyl-2-pyrazinol; 2-Hydroxy-3-methylpyrazine; 3-Methylpyrazin-2-ol; 2-羟基-3-甲基吡嗪

Database IDs

• CAS Number: 19838-07-4
• EC Number: 243-362-7
• MDL Number: MFCD01646120
• PubChem SID: 180683439
• PubChem CID: 88276

CALCULATED PROPERTIES

• Acid pKa: 11.509487
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.03989624
• LogD (pH = 7.4): -0.03987073
• Log P: -0.03983666
• Molar Refractivity: 28.6301 cm^3
• Polarizability: 10.932073 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-153°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 96%; 97%