3,5,6-trichloro-4-hydrazinylpyridine-2-carboxylic acid

• ChemBase ID: 85160
• Molecular Formular: C6H4Cl3N3O2
• Molecular Mass: 256.47386
• Monoisotopic Mass: 254.93690942
• SMILES: n1c(c(c(c(c1Cl)Cl)NN)Cl)C(=O)O
• Canonical SMILES: NNc1c(Cl)c(nc(c1Cl)Cl)C(=O)O
• InChI: InChI=1S/C6H4Cl3N3O2/c7-1-3(12-10)2(8)5(9)11-4(1)6(13)14/h10H2,(H,11,12)(H,13,14)
• InChIKey: KBWNOFMJVVPCQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,6-trichloro-4-hydrazinylpyridine-2-carboxylic acid
• IUPAC Traditional name: 3,5,6-trichloro-4-hydrazinylpyridine-2-carboxylic acid
• Synonyms: 3,5,6-trichloro-4-hydrazinylpicolinic acid; 3,5,6-trichloro-4-hydrazinopyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD00185832
• PubChem SID: 162072276
• PubChem CID: 1383439

CALCULATED PROPERTIES

• Acid pKa: 3.671383
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.63125664
• LogD (pH = 7.4): -0.95555645
• Log P: 1.2806846
• Molar Refractivity: 55.9677 cm^3
• Polarizability: 20.46502 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true