2-[1-(6-chloropyridazin-3-yl)-5-oxo-4,5-dihydro-1H-pyrazol-3-yl]acetic acid

• ChemBase ID: 283223
• Molecular Formular: C9H7ClN4O3
• Molecular Mass: 254.62988
• Monoisotopic Mass: 254.02066778
• SMILES: N1(N=C(CC1=O)CC(=O)O)c1nnc(cc1)Cl
• Canonical SMILES: OC(=O)CC1=NN(C(=O)C1)c1ccc(nn1)Cl
• InChI: InChI=1S/C9H7ClN4O3/c10-6-1-2-7(12-11-6)14-8(15)3-5(13-14)4-9(16)17/h1-2H,3-4H2,(H,16,17)
• InChIKey: BTDJWQAYKJMPOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(6-chloropyridazin-3-yl)-5-oxo-4,5-dihydro-1H-pyrazol-3-yl]acetic acid
• IUPAC Traditional name: [1-(6-chloropyridazin-3-yl)-5-oxo-4H-pyrazol-3-yl]acetic acid
• Synonyms: 2-[1-(6-chloropyridazin-3-yl)-5-oxo-4,5-dihydro-1H-pyrazol-3-yl]acetic acid

Database IDs

• MDL Number: MFCD11133564
• PubChem SID: 180668754
• PubChem CID: 43133797

CALCULATED PROPERTIES

• Acid pKa: 3.071092
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.757203
• LogD (pH = 7.4): -2.8253555
• Log P: 0.6401661
• Molar Refractivity: 59.7226 cm^3
• Polarizability: 21.67836 Å^3
• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): -0.839

Product Information

• Purity: 95%