methyl 6-(4-nitrophenoxy)pyridazine-3-carboxylate

• ChemBase ID: 283376
• Molecular Formular: C12H9N3O5
• Molecular Mass: 275.21696
• Monoisotopic Mass: 275.0542204
• SMILES: [N+](=O)(c1ccc(Oc2nnc(C(=O)OC)cc2)cc1)[O-]
• Canonical SMILES: COC(=O)c1ccc(nn1)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H9N3O5/c1-19-12(16)10-6-7-11(14-13-10)20-9-4-2-8(3-5-9)15(17)18/h2-7H,1H3
• InChIKey: RJXAQNFCTNSGDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(4-nitrophenoxy)pyridazine-3-carboxylate
• IUPAC Traditional name: methyl 6-(4-nitrophenoxy)pyridazine-3-carboxylate
• Synonyms: methyl 6-(4-nitrophenoxy)pyridazine-3-carboxylate

Database IDs

• MDL Number: MFCD20501991
• PubChem SID: 180668907
• PubChem CID: 54595745

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9998596
• LogD (pH = 7.4): 1.9998596
• Log P: 1.9998596
• Molar Refractivity: 69.2967 cm^3
• Polarizability: 25.307999 Å^3
• Polar Surface Area: 107.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 1.499

Product Information

• Purity: 95%