2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)acetic acid

• ChemBase ID: 125008
• Molecular Formular: C6H5ClN2O3
• Molecular Mass: 188.5685
• Monoisotopic Mass: 187.99886971
• SMILES: n1(nc(ccc1=O)Cl)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(Cl)ccc1=O
• InChI: InChI=1S/C6H5ClN2O3/c7-4-1-2-5(10)9(8-4)3-6(11)12/h1-2H,3H2,(H,11,12)
• InChIKey: NJHHVYWIVRTAAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)acetic acid
• IUPAC Traditional name: (3-chloro-6-oxopyridazin-1-yl)acetic acid
• Synonyms: (3-Chloro-6-oxopyridazin-1(6H)-yl)acetic acid; (3-chloro-6-oxopyridazin-1(6H)-yl)acetic acid; 2-(3-chloro-6-oxopyridazin-1(6H)-yl)acetic acid

Database IDs

• CAS Number: 89581-61-3
• MDL Number: MFCD06260675
• PubChem SID: 162219361
• PubChem CID: 5121297

CALCULATED PROPERTIES

• Acid pKa: 3.1532726
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.480429
• LogD (pH = 7.4): -3.6126738
• Log P: -0.15936746
• Molar Refractivity: 41.7261 cm^3
• Polarizability: 15.379854 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C6H5ClN2O3

DETAILS

Sigma Aldrich - CBR00361

Other Notes
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