3,6-dichloropyridine-2-carboxamide

• ChemBase ID: 51717
• Molecular Formular: C6H4Cl2N2O
• Molecular Mass: 191.01476
• Monoisotopic Mass: 189.97006812
• SMILES: c1(c(ccc(n1)Cl)Cl)C(=O)N
• Canonical SMILES: Clc1ccc(c(n1)C(=O)N)Cl
• InChI: InChI=1S/C6H4Cl2N2O/c7-3-1-2-4(8)10-5(3)6(9)11/h1-2H,(H2,9,11)
• InChIKey: RFBSMVHKAFPDKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dichloropyridine-2-carboxamide
• IUPAC Traditional name: 3,6-dichloropyridine-2-carboxamide
• Synonyms: 3,6-Dichloropyridine-2-carboxamide; 2-Carbamoyl-3,6-dichloropyridine

Database IDs

• CAS Number: 1532-25-8
• MDL Number: MFCD00186645
• PubChem SID: 162056480
• PubChem CID: 728681

CALCULATED PROPERTIES

• Acid pKa: 12.647868
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4203305
• LogD (pH = 7.4): 1.4203327
• Log P: 1.4203305
• Molar Refractivity: 43.2784 cm^3
• Polarizability: 16.26609 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 98%