2-[2-(6-oxo-1,6-dihydropyridazine-3-amido)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 280707
• Molecular Formular: C10H8N4O4S
• Molecular Mass: 280.25992
• Monoisotopic Mass: 280.02662576
• SMILES: c1(NC(=O)c2n[nH]c(=O)cc2)nc(CC(=O)O)cs1
• Canonical SMILES: OC(=O)Cc1csc(n1)NC(=O)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C10H8N4O4S/c15-7-2-1-6(13-14-7)9(18)12-10-11-5(4-19-10)3-8(16)17/h1-2,4H,3H2,(H,14,15)(H,16,17)(H,11,12,18)
• InChIKey: JUMFFHXKWDNRRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(6-oxo-1,6-dihydropyridazine-3-amido)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(6-oxo-1H-pyridazine-3-amido)-1,3-thiazol-4-yl]acetic acid
• Synonyms: 2-[2-(6-oxo-1,6-dihydropyridazine-3-amido)-1,3-thiazol-4-yl]acetic acid

Database IDs

• MDL Number: MFCD12544311
• PubChem SID: 180666238
• PubChem CID: 43354578

CALCULATED PROPERTIES

• Acid pKa: 3.6320293
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.4009101
• LogD (pH = 7.4): -2.8690314
• Log P: 0.46363983
• Molar Refractivity: 66.1269 cm^3
• Polarizability: 23.984293 Å^3
• Polar Surface Area: 120.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.158

Product Information

• Purity: 95%