3-[(6-chloropyridazin-3-yl)amino]propanoic acid

• ChemBase ID: 77518
• Molecular Formular: C7H8ClN3O2
• Molecular Mass: 201.61032
• Monoisotopic Mass: 201.03050419
• SMILES: n1nc(ccc1NCCC(=O)O)Cl
• Canonical SMILES: OC(=O)CCNc1ccc(nn1)Cl
• InChI: InChI=1S/C7H8ClN3O2/c8-5-1-2-6(11-10-5)9-4-3-7(12)13/h1-2H,3-4H2,(H,9,11)(H,12,13)
• InChIKey: OMLBYAICXYTGDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(6-chloropyridazin-3-yl)amino]propanoic acid
• IUPAC Traditional name: 3-[(6-chloropyridazin-3-yl)amino]propanoic acid
• Synonyms: 3-[(6-Chloropyridazin-3-yl)amino]propanoic acid

Database IDs

• CAS Number: 27255-10-3
• MDL Number: MFCD06801345
• PubChem SID: 162042390
• PubChem CID: 15332170

CALCULATED PROPERTIES

• Acid pKa: 3.4093843
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7882601
• LogD (pH = 7.4): -3.0409098
• Log P: 0.09204503
• Molar Refractivity: 50.9218 cm^3
• Polarizability: 17.822367 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant