6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid

• ChemBase ID: 13158
• Molecular Formular: C5H6N2O3
• Molecular Mass: 142.11274
• Monoisotopic Mass: 142.03784206
• SMILES: N1N=C(CCC1=O)C(=O)O
• Canonical SMILES: O=C1CCC(=NN1)C(=O)O
• InChI: InChI=1S/C5H6N2O3/c8-4-2-1-3(5(9)10)6-7-4/h1-2H2,(H,7,8)(H,9,10)
• InChIKey: VUADWGRLHPTYPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid
• IUPAC Traditional name: 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylic acid
• Synonyms: 6-Oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid; 1,4,5,6-Tetrahydro-6-oxopyridazine-3-carboxylic acid; 6-Oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid; 6-Oxo-1,4,5,6-tetrahydro-pyridazine-3-carboxylic acid; 6-氧-1,4,5,6-四氢哌嗪-3-甲酸

Database IDs

• CAS Number: 27372-38-9
• MDL Number: MFCD00052030
• PubChem SID: 160976465
• PubChem CID: 99621

CALCULATED PROPERTIES

• Acid pKa: 2.842426
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0665028
• LogD (pH = 7.4): -3.953287
• Log P: -0.46270543
• Molar Refractivity: 31.1623 cm^3
• Polarizability: 11.872022 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196-198°C; 199 - 201°C
• Hydrophobicity(logP): -0.717

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%