6-aminopyridazine-3-carboxylic acid

• ChemBase ID: 86605
• Molecular Formular: C5H5N3O2
• Molecular Mass: 139.1121
• Monoisotopic Mass: 139.03817642
• SMILES: n1nc(ccc1N)C(=O)O
• Canonical SMILES: Nc1ccc(nn1)C(=O)O
• InChI: InChI=1S/C5H5N3O2/c6-4-2-1-3(5(9)10)7-8-4/h1-2H,(H2,6,8)(H,9,10)
• InChIKey: OTXZCRCTNZCHKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-aminopyridazine-3-carboxylic acid
• IUPAC Traditional name: 6-aminopyridazine-3-carboxylic acid
• Synonyms: 3-aminopyridazine-6-carboxylic acid; 6-Aminopyridazine-3-carboxylic acid

Database IDs

• CAS Number: 59772-58-6
• MDL Number: MFCD06658328
• PubChem SID: 162073721
• PubChem CID: 12200479

CALCULATED PROPERTIES

• Acid pKa: 3.7863011
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2043521
• LogD (pH = 7.4): -3.7161014
• Log P: -0.41523176
• Molar Refractivity: 35.6625 cm^3
• Polarizability: 12.152704 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; min 98%