3-{[(6-chloropyridazin-3-yl)amino]methyl}benzoic acid

• ChemBase ID: 247099
• Molecular Formular: C12H10ClN3O2
• Molecular Mass: 263.6797
• Monoisotopic Mass: 263.04615426
• SMILES: n1nc(Cl)ccc1NCc1cc(C(=O)O)ccc1
• Canonical SMILES: Clc1ccc(nn1)NCc1cccc(c1)C(=O)O
• InChI: InChI=1S/C12H10ClN3O2/c13-10-4-5-11(16-15-10)14-7-8-2-1-3-9(6-8)12(17)18/h1-6H,7H2,(H,14,16)(H,17,18)
• InChIKey: LQALCNUMZCJEHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(6-chloropyridazin-3-yl)amino]methyl}benzoic acid
• IUPAC Traditional name: 3-{[(6-chloropyridazin-3-yl)amino]methyl}benzoic acid
• Synonyms: 3-{[(6-chloropyridazin-3-yl)amino]methyl}benzoic acid

Database IDs

• MDL Number: MFCD13166805
• PubChem SID: 164303009
• PubChem CID: 60894428

CALCULATED PROPERTIES

• Acid pKa: 4.0384374
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.568854
• LogD (pH = 7.4): -1.0919836
• Log P: 1.9322639
• Molar Refractivity: 72.0066 cm^3
• Polarizability: 25.437634 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.361

Product Information

• Purity: 95%