4,5-dichloropyridine-3-carboxylic acid

• ChemBase ID: 92038
• Molecular Formular: C6H3Cl2NO2
• Molecular Mass: 191.99952
• Monoisotopic Mass: 190.9540837
• SMILES: n1cc(c(c(c1)C(=O)O)Cl)Cl
• Canonical SMILES: OC(=O)c1cncc(c1Cl)Cl
• InChI: InChI=1S/C6H3Cl2NO2/c7-4-2-9-1-3(5(4)8)6(10)11/h1-2H,(H,10,11)
• InChIKey: FLHXJEWJASHMBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloropyridine-3-carboxylic acid
• IUPAC Traditional name: 4,5-dichloropyridine-3-carboxylic acid
• Synonyms: 4,5-Dichloropyridine-3-carboxylic acid; 3-Carboxy-4,5-dichloropyridine; 3,4-Dichloropyridine-5-carboxylic acid; 4,5-Dichloronicotinic acid

Database IDs

• CAS Number: 473837-10-4
• MDL Number: MFCD01861987
• PubChem SID: 162078736
• PubChem CID: 2736089

CALCULATED PROPERTIES

• Acid pKa: 3.591372
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.28857037
• LogD (pH = 7.4): -1.7269411
• Log P: 1.6212456
• Molar Refractivity: 40.7669 cm^3
• Polarizability: 15.785834 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon