5-Bromonicotinamide
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Basic information
- CAS
28733-43-9- Standard SMILES
NC(=O)c1cncc(Br)c1- InChIKey
YOQRXZIMSKLRCY-UHFFFAOYSA-N- Molecular formula
- C6H5BrN2O
- Average molar mass
- 201.02 g/mol
- Monoisotopic mass
- 199.95852488
Names & identifiers
- Preferred name
- 5-Bromonicotinamide
- IUPAC
- 5-bromopyridine-3-carboxamide
- English name
- 5-Bromonicotinamide
- Molecular formula
- C6H5BrN2O
- Molecular weight
- 201.02
Names & synonyms
5-bromonicotinamide5-Bromo-3-pyridinecarboxamide5-bromopyridine-3-carboxamide3-Pyridinecarboxamide, 5-bromo-Nicotinamide, 5-bromo-FCT9J0CUP7BRN 0115921DTXSID00182890UNII-FCT9J0CUP75-22-02-00182 (Beilstein Handbook Reference)RefChem:102207DTXCID40105381
Show more names
AKOS BBS-000031235-BrominicinamideBUTTPARK 146\04-27IFLAB-BB F2124-00645-Bromonicatinamide5-bromo-nicotinamidHybutimibe Impurity 35-Bromonicotinamide >5-Bromonicotinamide,99%
3-Pyridinecarboxamide, 5-bromo-(9CI)626-875-428733-43-9MFCD001739195-Bromo-nicotinamideHMS3604K17CS-W015578B3536
Database identifiers
- CAS
28733-43-9- PubChem CID
- 1808
- DTXSID
DTXSID00182890- UNII
- FCT9J0CUP7
- EC Number
- 626-875-4
- Nikkaji
- J431.803J
Properties
Computed structural propertiesFilling in
- XLogP
- 0.4
- Topological polar surface area
- 56 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 140
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Melting point
- 219 · 219-223 °C
- Boiling point
- 315.5 · 315.5±27.0 °C(Predicted)
- Density
- 1.71 · 1.710±0.06 g/cm3(Predicted)
- storage temp.
- Inert atmosphere,Room Temperature
- form
- Powder
- pka
- 14.21 · 14.21±0.50(Predicted)
- color
- Off-white to light pink
- InChI
- InChI=1S/C6H5BrN2O/c7-5-1-4(6(8)10)2-9-3-5/h1-3H,(H2,8,10)
- InChIKey
- YOQRXZIMSKLRCY-UHFFFAOYSA-N
- SMILES
- C1=NC=C(Br)C=C1C(N)=O
- CAS DataBase Reference
- 28733 · 28733-43-9(CAS DataBase Reference)
- FDA UNII
- 9 J0CUP7 · FCT9J0CUP7
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (90.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (90.9%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- QS4170000
- hs_code
- 29333990
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 26-36-37/39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
42 records
Compound notes
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