1-(5,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 270950
• Molecular Formular: C11H11Cl2N3O2
• Molecular Mass: 288.12994
• Monoisotopic Mass: 287.02283197
• SMILES: N1(C(=O)c2cc(c(nc2)Cl)Cl)C(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN1C(=O)c1cnc(c(c1)Cl)Cl
• InChI: InChI=1S/C11H11Cl2N3O2/c12-7-4-6(5-15-9(7)13)11(18)16-3-1-2-8(16)10(14)17/h4-5,8H,1-3H2,(H2,14,17)
• InChIKey: GHGYLZDFKOEJJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-(5,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: 1-[(5,6-dichloropyridin-3-yl)carbonyl]pyrrolidine-2-carboxamide

Database IDs

• MDL Number: MFCD11538680
• PubChem SID: 164326860
• PubChem CID: 43183665

CALCULATED PROPERTIES

• Acid pKa: 13.722121
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7706267
• LogD (pH = 7.4): 0.77062696
• Log P: 0.7706268
• Molar Refractivity: 68.6369 cm^3
• Polarizability: 25.980677 Å^3
• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.599

Product Information

• Purity: 95%