2-[(6-chloropyridazin-3-yl)amino]acetic acid

• ChemBase ID: 279923
• Molecular Formular: C6H6ClN3O2
• Molecular Mass: 187.58374
• Monoisotopic Mass: 187.01485413
• SMILES: n1nc(Cl)ccc1NCC(=O)O
• Canonical SMILES: OC(=O)CNc1ccc(nn1)Cl
• InChI: InChI=1S/C6H6ClN3O2/c7-4-1-2-5(10-9-4)8-3-6(11)12/h1-2H,3H2,(H,8,10)(H,11,12)
• InChIKey: WBBXOKRECPFAGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-chloropyridazin-3-yl)amino]acetic acid
• IUPAC Traditional name: [(6-chloropyridazin-3-yl)amino]acetic acid
• Synonyms: [(6-chloropyridazin-3-yl)amino]acetic acid

Database IDs

• MDL Number: MFCD08445075
• PubChem SID: 164335833
• PubChem CID: 16228496

CALCULATED PROPERTIES

• Acid pKa: 3.0865571
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.40348
• LogD (pH = 7.4): -3.3395839
• Log P: -0.32209012
• Molar Refractivity: 46.2224 cm^3
• Polarizability: 16.01363 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.635

Product Information

• Purity: 95%