methyl 6-aminopyridazine-3-carboxylate

• ChemBase ID: 288268
• Molecular Formular: C6H7N3O2
• Molecular Mass: 153.13868
• Monoisotopic Mass: 153.05382648
• SMILES: O=C(c1nnc(N)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(nn1)N
• InChI: InChI=1S/C6H7N3O2/c1-11-6(10)4-2-3-5(7)9-8-4/h2-3H,1H3,(H2,7,9)
• InChIKey: UVTBEJGKSJOOIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-aminopyridazine-3-carboxylate
• IUPAC Traditional name: methyl 6-aminopyridazine-3-carboxylate
• Synonyms: Methyl 6-aminopyridazine-3-carboxylate

Database IDs

• CAS Number: 98140-96-6
• MDL Number: MFCD11226154
• PubChem SID: 180673799
• PubChem CID: 14536428

CALCULATED PROPERTIES

• Acid pKa: 18.40206
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.26937023
• LogD (pH = 7.4): -0.2693381
• Log P: -0.26933768
• Molar Refractivity: 40.4316 cm^3
• Polarizability: 14.19962 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%