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

• ChemBase ID: 268356
• Molecular Formular: C10H9N3O4
• Molecular Mass: 235.19616
• Monoisotopic Mass: 235.05930578
• SMILES: c12c(noc2C2CC2)c(=O)[nH]nc1C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c(=O)c2c1c(on2)C1CC1
• InChI: InChI=1S/C10H9N3O4/c1-16-10(15)7-5-6(9(14)12-11-7)13-17-8(5)4-2-3-4/h4H,2-3H2,1H3,(H,12,14)
• InChIKey: BKARDTIWAOVJJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16622095
• PubChem SID: 164324266
• PubChem CID: 47003292

CALCULATED PROPERTIES

• Acid pKa: 10.091351
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.54757214
• LogD (pH = 7.4): 0.5467997
• Log P: 0.54758203
• Molar Refractivity: 55.9734 cm^3
• Polarizability: 20.398794 Å^3
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): -0.952

Product Information

• Purity: 95%