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

• ChemBase ID: 101547
• Molecular Formular: C9H12ClN3O3
• Molecular Mass: 245.66288
• Monoisotopic Mass: 245.05671894
• SMILES: n1c(C(=O)O)ccc(n1)N1CCOCC1.Cl
• Canonical SMILES: OC(=O)c1ccc(nn1)N1CCOCC1.Cl
• InChI: InChI=1S/C9H11N3O3.ClH/c13-9(14)7-1-2-8(11-10-7)12-3-5-15-6-4-12;/h1-2H,3-6H2,(H,13,14);1H
• InChIKey: SPZNKXZVLFHTTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(morpholin-4-yl)pyridazine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 6-(morpholin-4-yl)pyridazine-3-carboxylic acid hydrochloride
• Synonyms: 6-morpholin-4-ylpyridazine-3-carboxylic acid hydrochloride hydrate

Database IDs

• CAS Number: 1192758-40-9
• MDL Number: MFCD13810041
• PubChem SID: 162087119
• PubChem CID: 49762851

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

Product Information

• Purity: 97%