2-[1-(3,6-dichloropyridazin-4-yl)-N-methylformamido]acetic acid

• ChemBase ID: 279496
• Molecular Formular: C8H7Cl2N3O3
• Molecular Mass: 264.06548
• Monoisotopic Mass: 262.98644646
• SMILES: c1(C(=O)N(CC(=O)O)C)c(nnc(c1)Cl)Cl
• Canonical SMILES: CN(C(=O)c1cc(Cl)nnc1Cl)CC(=O)O
• InChI: InChI=1S/C8H7Cl2N3O3/c1-13(3-6(14)15)8(16)4-2-5(9)11-12-7(4)10/h2H,3H2,1H3,(H,14,15)
• InChIKey: MHJWJQLRQWMSST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3,6-dichloropyridazin-4-yl)-N-methylformamido]acetic acid
• IUPAC Traditional name: [1-(3,6-dichloropyridazin-4-yl)-N-methylformamido]acetic acid
• Synonyms: 2-[1-(3,6-dichloropyridazin-4-yl)-N-methylformamido]acetic acid

Database IDs

• MDL Number: MFCD11648827
• PubChem SID: 164335406
• PubChem CID: 43356295

CALCULATED PROPERTIES

• Acid pKa: 2.5450878
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.652623
• LogD (pH = 7.4): -3.3091938
• Log P: 0.20022288
• Molar Refractivity: 60.453 cm^3
• Polarizability: 21.68799 Å^3
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 0.182

Product Information

• Purity: 95%