1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxylic acid

• ChemBase ID: 19219
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: n1c(ccc(=O)n1C)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C6H6N2O3/c1-8-5(9)3-2-4(7-8)6(10)11/h2-3H,1H3,(H,10,11)
• InChIKey: VSWNRKPYWTWWBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxylic acid
• IUPAC Traditional name: 1-methyl-6-oxopyridazine-3-carboxylic acid
• Synonyms: 1-Methyl-6-oxo-1,6-dihydropyridazine-3-carboxylic acid; 1-Methyl-6-oxo-1,6-dihydropyridazine-3-carboxylic acid; 1-Methyl-6-oxo-1,6-dihydro-pyridazine-3-carboxylic acid

Database IDs

• CAS Number: 100047-66-3
• MDL Number: MFCD03982044
• PubChem SID: 160982526
• PubChem CID: 2366695

CALCULATED PROPERTIES

• Acid pKa: 2.854468
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7068176
• LogD (pH = 7.4): -3.6031508
• Log P: -0.113627404
• Molar Refractivity: 37.129 cm^3
• Polarizability: 13.418496 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237 - 239°C
• Partition Coefficient: -0.209
• Hydrophobicity(logP): -0.697

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C6H6N2O3

DETAILS

Sigma Aldrich - CBR00032

Other Notes
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Legal Information
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