tert-butyl 3-oxo-2H,3H,5H,6H,7H,8H-pyrido[4,3-c]pyridazine-6-carboxylate

• ChemBase ID: 267020
• Molecular Formular: C12H17N3O3
• Molecular Mass: 251.28168
• Monoisotopic Mass: 251.12699142
• SMILES: c12c(n[nH]c(=O)c1)CCN(C(=O)OC(C)(C)C)C2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(=O)[nH]n2)OC(C)(C)C
• InChI: InChI=1S/C12H17N3O3/c1-12(2,3)18-11(17)15-5-4-9-8(7-15)6-10(16)14-13-9/h6H,4-5,7H2,1-3H3,(H,14,16)
• InChIKey: CEWAOXZXQMSMQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-oxo-2H,3H,5H,6H,7H,8H-pyrido[4,3-c]pyridazine-6-carboxylate
• IUPAC Traditional name: tert-butyl 3-oxo-2H,5H,7H,8H-pyrido[4,3-c]pyridazine-6-carboxylate
• Synonyms: tert-butyl 3-oxo-2H,3H,5H,6H,7H,8H-pyrido[4,3-c]pyridazine-6-carboxylate

Database IDs

• MDL Number: MFCD07757616
• PubChem SID: 164322930
• PubChem CID: 5200287

CALCULATED PROPERTIES

• Acid pKa: 10.325602
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.36510935
• LogD (pH = 7.4): 0.36465877
• Log P: 0.36511514
• Molar Refractivity: 66.1367 cm^3
• Polarizability: 25.03527 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 0.357

Product Information

• Purity: 95%