methyl pyridazine-4-carboxylate

• ChemBase ID: 70115
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: c1c(ccnn1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccnnc1
• InChI: InChI=1S/C6H6N2O2/c1-10-6(9)5-2-3-7-8-4-5/h2-4H,1H3
• InChIKey: IJFLWNYKGMQQOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl pyridazine-4-carboxylate
• IUPAC Traditional name: methyl pyridazine-4-carboxylate
• Synonyms: Methyl pyridazine-4-carboxylate; Pyridazine-4-carboxylic acid methyl ester; Methyl pyridazine-4-carboxylate; 哒嗪-4-甲酸甲酯

Database IDs

• CAS Number: 34231-77-1
• MDL Number: MFCD09953488
• PubChem SID: 162035840
• PubChem CID: 12439252

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.22072418
• LogD (pH = 7.4): -0.22071965
• Log P: -0.2207196
• Molar Refractivity: 35.7897 cm^3
• Polarizability: 13.026556 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-69 °C; 64-67°C

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: nwg
• TSCA Listed: false; 否

Product Information

• Purity: 95+%; 96%; 97%
• Empirical Formula (Hill Notation): C6H6N2O2

DETAILS

Sigma Aldrich - 730203

Packaging
1 g in glass bottle