5-bromopyridine-3-carboxamide

• ChemBase ID: 1624
• Molecular Formular: C6H5BrN2O
• Molecular Mass: 201.0207
• Monoisotopic Mass: 199.95852479
• SMILES: NC(=O)c1cncc(Br)c1
• Canonical SMILES: NC(=O)c1cc(Br)cnc1
• InChI: InChI=1S/C6H5BrN2O/c7-5-1-4(6(8)10)2-9-3-5/h1-3H,(H2,8,10)
• InChIKey: YOQRXZIMSKLRCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromopyridine-3-carboxamide
• IUPAC Traditional name: 5-bromonicotinamide
• Synonyms: 5-Bromopyridine-3-carboxamide; 5-Bromonicotinamide; 5-Bromonicotinamide; 5-Bromonicotinamide; 5-Bromo-3-pyridinecarboxamide; 5-溴烟酰胺; 5-溴烟酰胺; 5-溴-3-吡啶甲酰胺

Database IDs

• CAS Number: 28733-43-9
• EC Number: 244-065-5
• MDL Number: MFCD00173919
• PubChem SID: 24884884; 46508285; 160965081
• PubChem CID: 1808

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.069143
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3748523
• LogD (pH = 7.4): 0.3749657
• Log P: 0.37496632
• Molar Refractivity: 40.6023 cm^3
• Polarizability: 15.262874 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.08
• LOG S: -1.08
• Solubility (Water): 1.67e+01 g/l

PROPERTIES

Physical Property

• Melting Point: 219-223 °C; 226-227°C; 226-227°C

Safety Information

• Storage Warning: IRRITANT
• RTECS: QS4170000
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H5BrN2O

DETAILS

DrugBank - DB01854

Drug information: experimental

Sigma Aldrich - 667137

Packaging
5, 25 g in glass bottle