3,6-dimethyl-7-oxo-6H,7H-[1,2]oxazolo[3,4-d]pyridazine-4-carboxylic acid

• ChemBase ID: 267554
• Molecular Formular: C8H7N3O4
• Molecular Mass: 209.15888
• Monoisotopic Mass: 209.04365572
• SMILES: c12c(c(nn(c1=O)C)C(=O)O)c(on2)C
• Canonical SMILES: OC(=O)c1nn(C)c(=O)c2c1c(C)on2
• InChI: InChI=1S/C8H7N3O4/c1-3-4-5(10-15-3)7(12)11(2)9-6(4)8(13)14/h1-2H3,(H,13,14)
• InChIKey: UHFARKFCJJQCPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethyl-7-oxo-6H,7H-[1,2]oxazolo[3,4-d]pyridazine-4-carboxylic acid
• IUPAC Traditional name: 3,6-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazine-4-carboxylic acid
• Synonyms: 3,6-dimethyl-7-oxo-6H,7H-[1,2]oxazolo[3,4-d]pyridazine-4-carboxylic acid

Database IDs

• MDL Number: MFCD16817405
• PubChem SID: 164323464
• PubChem CID: 50989013

CALCULATED PROPERTIES

• Acid pKa: 1.736867
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.3615549
• LogD (pH = 7.4): -3.5580266
• Log P: -0.03173864
• Molar Refractivity: 48.9076 cm^3
• Polarizability: 17.260397 Å^3
• Polar Surface Area: 96.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.914

Product Information

• Purity: 95%