4-methylpyridazine-3,6-diol

• ChemBase ID: 140365
• Molecular Formular: C5H6N2O2
• Molecular Mass: 126.11334
• Monoisotopic Mass: 126.04292744
• SMILES: Cc1cc(nnc1O)O
• Canonical SMILES: Oc1nnc(c(c1)C)O
• InChI: InChI=1S/C5H6N2O2/c1-3-2-4(8)6-7-5(3)9/h2H,1H3,(H,6,8)(H,7,9)
• InChIKey: QAVYOWFNXMHVEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpyridazine-3,6-diol
• IUPAC Traditional name: 4-methylpyridazine-3,6-diol
• Synonyms: 4-methylpyridazine-3,6-diol; 3,6-Dihydroxy-4-methylpyridazine; 4-Methylpyridazine-3,6-diol; 1,2-Dihydro-4-methyl-3,6-pyridazinedione; alpha-Methylmaleic hydrazide; Citraconic hydrazide; 4-甲基哒嗪-3,6-二醇; 4-甲基-3,6-二羟基哒嗪; 4-甲基哒嗪-3,6-二醇

Database IDs

• CAS Number: 5754-18-7
• EC Number: 227-276-7
• MDL Number: MFCD00067746; MFCD00023867
• PubChem SID: 24884964; 162234609
• PubChem CID: 79826

CALCULATED PROPERTIES

• Acid pKa: 8.276314
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.87028986
• LogD (pH = 7.4): 0.81742543
• Log P: 0.87100923
• Molar Refractivity: 33.3944 cm^3
• Polarizability: 11.605733 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 284-288 °C; 284-288°C
• Hydrophobicity(logP): 1.245

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C5H6N2O2

DETAILS

Sigma Aldrich - 668141

Packaging
1 g in glass bottle