6-bromo-2-chloro-N-methoxy-N-methylpyridine-3-carboxamide

• ChemBase ID: 32989
• Molecular Formular: C8H8BrClN2O2
• Molecular Mass: 279.51832
• Monoisotopic Mass: 277.94576719
• SMILES: c1c(nc(c(c1)C(=O)N(C)OC)Cl)Br
• Canonical SMILES: CN(C(=O)c1ccc(nc1Cl)Br)OC
• InChI: InChI=1S/C8H8BrClN2O2/c1-12(14-2)8(13)5-3-4-6(9)11-7(5)10/h3-4H,1-2H3
• InChIKey: MKJHFRHUONIJKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-chloro-N-methoxy-N-methylpyridine-3-carboxamide
• IUPAC Traditional name: 6-bromo-2-chloro-N-methoxy-N-methylpyridine-3-carboxamide
• Synonyms: 6-Bromo-2-chloro-N-methoxy-N-methylnicotinamide; 6-Bromo-2-chloro-N-methoxy-N-methylnicotinamide

Database IDs

• CAS Number: 1142192-12-8
• MDL Number: MFCD11857735
• PubChem SID: 160996296
• PubChem CID: 46736859

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0031652
• LogD (pH = 7.4): 2.0031652
• Log P: 2.0031652
• Molar Refractivity: 58.4542 cm^3
• Polarizability: 21.744745 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H8BrClN2O2

DETAILS

Sigma Aldrich - ADE000599

Other Notes
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