5-bromo-N-ethylpyridine-2-carboxamide

• ChemBase ID: 75611
• Molecular Formular: C8H9BrN2O
• Molecular Mass: 229.07386
• Monoisotopic Mass: 227.98982492
• SMILES: n1c(ccc(c1)Br)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1ccc(cn1)Br
• InChI: InChI=1S/C8H9BrN2O/c1-2-10-8(12)7-4-3-6(9)5-11-7/h3-5H,2H2,1H3,(H,10,12)
• InChIKey: RVMCYHHRHDNMIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-ethylpyridine-2-carboxamide
• IUPAC Traditional name: 5-bromo-N-ethylpyridine-2-carboxamide
• Synonyms: 5-Bromopyridine-2-carboxylic acid ethylamide; 5-Bromo-N-ethylpyridine-2-carboxamide; N-Ethyl 5-bromopicolinamide; 5-Bromo-N-ethylpyridine-2-carboxamide; 5-溴-N-乙基吡啶-2-甲酰胺

Database IDs

• CAS Number: 845305-88-6
• MDL Number: MFCD07357422
• PubChem SID: 162040529
• PubChem CID: 22831621

CALCULATED PROPERTIES

• Acid pKa: 14.412026
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3413004
• LogD (pH = 7.4): 1.3413006
• Log P: 1.3413006
• Molar Refractivity: 49.8756 cm^3
• Polarizability: 18.859688 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 96%