6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylic acid

• ChemBase ID: 264384
• Molecular Formular: C7H3Cl2N3O2
• Molecular Mass: 232.02362
• Monoisotopic Mass: 230.96023171
• SMILES: n12c(nnc1c(cc(c2)Cl)Cl)C(=O)O
• Canonical SMILES: Clc1cc(Cl)c2n(c1)c(nn2)C(=O)O
• InChI: InChI=1S/C7H3Cl2N3O2/c8-3-1-4(9)5-10-11-6(7(13)14)12(5)2-3/h1-2H,(H,13,14)
• InChIKey: IDYNUTOANPAAMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylic acid
• IUPAC Traditional name: 6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylic acid
• Synonyms: 6,8-dichloro-[1,2,4]triazolo[3,4-a]pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD13368211
• PubChem SID: 164320294
• PubChem CID: 47002194

CALCULATED PROPERTIES

• Acid pKa: 3.0636265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3630326
• LogD (pH = 7.4): -2.4243784
• Log P: 1.0423149
• Molar Refractivity: 52.4956 cm^3
• Polarizability: 18.838923 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.982

Product Information

• Purity: 95%