methyl 3-methyl-7-oxo-6H,7H-[1,2]oxazolo[3,4-d]pyridazine-4-carboxylate

• ChemBase ID: 267366
• Molecular Formular: C8H7N3O4
• Molecular Mass: 209.15888
• Monoisotopic Mass: 209.04365572
• SMILES: c12c(noc2C)c(=O)[nH]nc1C(=O)OC
• Canonical SMILES: Cc1onc2c1c(n[nH]c2=O)C(=O)OC
• InChI: InChI=1S/C8H7N3O4/c1-3-4-5(11-15-3)7(12)10-9-6(4)8(13)14-2/h1-2H3,(H,10,12)
• InChIKey: QHRARXYHVYVNFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16547561
• PubChem SID: 164323276
• PubChem CID: 47003004

CALCULATED PROPERTIES

• Acid pKa: 10.1112585
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.123803265
• LogD (pH = 7.4): 0.12306543
• Log P: 0.12381268
• Molar Refractivity: 48.78 cm^3
• Polarizability: 17.485039 Å^3
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): -1.396

Product Information

• Purity: 95%