ethyl 6-aminopyridazine-3-carboxylate

• ChemBase ID: 288269
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: O=C(c1nnc(N)cc1)OCC
• Canonical SMILES: CCOC(=O)c1ccc(nn1)N
• InChI: InChI=1S/C7H9N3O2/c1-2-12-7(11)5-3-4-6(8)10-9-5/h3-4H,2H2,1H3,(H2,8,10)
• InChIKey: ZVBFSYSSUMGOKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-aminopyridazine-3-carboxylate
• IUPAC Traditional name: ethyl 6-aminopyridazine-3-carboxylate
• Synonyms: Ethyl 6-aminopyridazine-3-carboxylate

Database IDs

• CAS Number: 98548-01-7
• MDL Number: MFCD11226322
• PubChem SID: 180673800
• PubChem CID: 25067380

CALCULATED PROPERTIES

• Acid pKa: 18.397495
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.087437965
• LogD (pH = 7.4): 0.08746985
• Log P: 0.087470256
• Molar Refractivity: 45.1802 cm^3
• Polarizability: 16.021154 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%