6-(dimethylamino)pyridazine-3-carboxylic acid

• ChemBase ID: 269913
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: n1c(C(=O)O)ccc(n1)N(C)C
• Canonical SMILES: CN(c1ccc(nn1)C(=O)O)C
• InChI: InChI=1S/C7H9N3O2/c1-10(2)6-4-3-5(7(11)12)8-9-6/h3-4H,1-2H3,(H,11,12)
• InChIKey: GERMDLFSDXDXAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(dimethylamino)pyridazine-3-carboxylic acid
• IUPAC Traditional name: 6-(dimethylamino)pyridazine-3-carboxylic acid
• Synonyms: 6-(dimethylamino)pyridazine-3-carboxylic acid

Database IDs

• MDL Number: MFCD10700192
• PubChem SID: 164325823
• PubChem CID: 21328000

CALCULATED PROPERTIES

• Acid pKa: 3.881942
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2783927
• LogD (pH = 7.4): -2.7828808
• Log P: 0.52173805
• Molar Refractivity: 45.3907 cm^3
• Polarizability: 15.782352 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 0.697

Product Information

• Purity: 95%