methyl 6-hydroxypyridazine-3-carboxylate

• ChemBase ID: 63394
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: COC(=O)c1nnc(O)cc1
• Canonical SMILES: COC(=O)c1ccc(nn1)O
• InChI: InChI=1S/C6H6N2O3/c1-11-6(10)4-2-3-5(9)8-7-4/h2-3H,1H3,(H,8,9)
• InChIKey: REYKVZJYIFOXTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-hydroxypyridazine-3-carboxylate
• IUPAC Traditional name: methyl 6-hydroxypyridazine-3-carboxylate
• Synonyms: Methyl 3-hydroxypyridazine-6-carboxylate

Database IDs

• CAS Number: 63001-30-9
• MDL Number: MFCD17015975
• PubChem SID: 162029133
• PubChem CID: 9124994

CALCULATED PROPERTIES

• Acid pKa: 6.9754257
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24195573
• LogD (pH = 7.4): -0.28948003
• Log P: 0.25602293
• Molar Refractivity: 37.7121 cm^3
• Polarizability: 13.712301 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%