6-(pyrrolidin-1-yl)pyridazine-3-carboxylic acid hydrochloride

• ChemBase ID: 268788
• Molecular Formular: C9H12ClN3O2
• Molecular Mass: 229.66348
• Monoisotopic Mass: 229.06180432
• SMILES: n1c(C(=O)O)ccc(n1)N1CCCC1.Cl
• Canonical SMILES: OC(=O)c1ccc(nn1)N1CCCC1.Cl
• InChI: InChI=1S/C9H11N3O2.ClH/c13-9(14)7-3-4-8(11-10-7)12-5-1-2-6-12;/h3-4H,1-2,5-6H2,(H,13,14);1H
• InChIKey: BKEVBCXTWHPOEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(pyrrolidin-1-yl)pyridazine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 6-(pyrrolidin-1-yl)pyridazine-3-carboxylic acid hydrochloride
• Synonyms: 6-(pyrrolidin-1-yl)pyridazine-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD16622205
• PubChem SID: 164324698
• PubChem CID: 47003417

CALCULATED PROPERTIES

• Acid pKa: 3.8677049
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8756024
• LogD (pH = 7.4): -2.3784502
• Log P: 0.92753553
• Molar Refractivity: 52.9317 cm^3
• Polarizability: 18.72161 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 0.811

Product Information

• Purity: 95%