3-aminopyridazine-4-carboxylic acid

• ChemBase ID: 67050
• Molecular Formular: C5H5N3O2
• Molecular Mass: 139.1121
• Monoisotopic Mass: 139.03817642
• SMILES: c1(c(ccnn1)C(=O)O)N
• Canonical SMILES: OC(=O)c1ccnnc1N
• InChI: InChI=1S/C5H5N3O2/c6-4-3(5(9)10)1-2-7-8-4/h1-2H,(H2,6,8)(H,9,10)
• InChIKey: KCOOFYQDXAMIBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminopyridazine-4-carboxylic acid
• IUPAC Traditional name: 3-aminopyridazine-4-carboxylic acid
• Synonyms: 3-Amino-4-pyridazinecarboxylic acid

Database IDs

• CAS Number: 21141-03-7
• MDL Number: MFCD01318258
• PubChem SID: 162032786
• PubChem CID: 6405251

CALCULATED PROPERTIES

• Acid pKa: 4.2254043
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4721533
• LogD (pH = 7.4): -3.1853278
• Log P: -0.15108208
• Molar Refractivity: 36.0345 cm^3
• Polarizability: 12.148921 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%