6-(morpholin-4-yl)pyridazine-3-carboxylic acid

• ChemBase ID: 90907
• Molecular Formular: C9H11N3O3
• Molecular Mass: 209.20194
• Monoisotopic Mass: 209.08004123
• SMILES: n1nc(ccc1N1CCOCC1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(nn1)N1CCOCC1
• InChI: InChI=1S/C9H11N3O3/c13-9(14)7-1-2-8(11-10-7)12-3-5-15-6-4-12/h1-2H,3-6H2,(H,13,14)
• InChIKey: ZFGZBRJZKBNUMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(morpholin-4-yl)pyridazine-3-carboxylic acid
• IUPAC Traditional name: 6-(morpholin-4-yl)pyridazine-3-carboxylic acid
• Synonyms: 6-Morpholin-4-ylpyridazine-3-carboxylic acid 97%; 6-morpholin-4-ylpyridazine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08235211
• PubChem SID: 162077616
• PubChem CID: 20982970

CALCULATED PROPERTIES

• Acid pKa: 3.8580763
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5022851
• LogD (pH = 7.4): -3.00381
• Log P: 0.30323762
• Molar Refractivity: 54.4652 cm^3
• Polarizability: 19.470308 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.436

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%