3-chloro-N-(2-chloropyridin-3-yl)-2,2-dimethylpropanamide

• ChemBase ID: 42360
• Molecular Formular: C10H12Cl2N2O
• Molecular Mass: 247.12108
• Monoisotopic Mass: 246.03266837
• SMILES: C(=O)(C(CCl)(C)C)Nc1c(nccc1)Cl
• Canonical SMILES: ClCC(C(=O)Nc1cccnc1Cl)(C)C
• InChI: InChI=1S/C10H12Cl2N2O/c1-10(2,6-11)9(15)14-7-4-3-5-13-8(7)12/h3-5H,6H2,1-2H3,(H,14,15)
• InChIKey: ZTRFYWRMGIMLRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(2-chloropyridin-3-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: 3-chloro-N-(2-chloropyridin-3-yl)-2,2-dimethylpropanamide
• Synonyms: 3-Chloro-N-(2-chloro-3-pyridinyl)-2,2-dimethylpropanamide

Database IDs

• MDL Number: MFCD00793432
• PubChem SID: 162047123
• PubChem CID: 2764377

CALCULATED PROPERTIES

• Acid pKa: 11.595778
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6908567
• LogD (pH = 7.4): 2.6908364
• Log P: 2.6908627
• Molar Refractivity: 63.1583 cm^3
• Polarizability: 23.665758 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 69 °C; 66-69°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%