5-bromo-N,N-dimethylpyridine-2-carboxamide

• ChemBase ID: 298840
• Molecular Formular: C8H9BrN2O
• Molecular Mass: 229.07386
• Monoisotopic Mass: 227.98982492
• SMILES: CN(C)C(=O)c1ccc(cn1)Br
• Canonical SMILES: Brc1ccc(nc1)C(=O)N(C)C
• InChI: InChI=1S/C8H9BrN2O/c1-11(2)8(12)7-4-3-6(9)5-10-7/h3-5H,1-2H3
• InChIKey: KQRHFAPOFNDZHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N,N-dimethylpyridine-2-carboxamide
• IUPAC Traditional name: 5-bromo-N,N-dimethylpyridine-2-carboxamide
• Synonyms: 5-Bromopyridine-2-carboxylic acid dimethylamide; 5-Bromo-N,N-dimethylpyridine-2-carboxamide; 5-溴-N,N-二甲基吡啶-2-甲酰胺

Database IDs

• CAS Number: 845305-86-4
• MDL Number: MFCD07357419
• PubChem SID: 180684371
• PubChem CID: 22831618

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2081685
• LogD (pH = 7.4): 1.2081687
• Log P: 1.2081687
• Molar Refractivity: 50.0237 cm^3
• Polarizability: 18.859571 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%