Basic information
- CAS
59489-71-3- Standard SMILES
Nc1cnc(Br)cn1- InChIKey
KRRTXVSBTPCDOS-UHFFFAOYSA-N- Molecular formula
- C4H4BrN3
- Average molar mass
- 174 g/mol
- Monoisotopic mass
- 172.95886
Names & identifiers
- Preferred name
- 2-Amino-5-bromopyrazine
- IUPAC
- 5-bromopyrazin-2-amine
- English name
- 2-Amino-5-bromopyrazine
- Molecular formula
- C4H4BrN3
- Molecular weight
- 174
Names & synonyms
2-Amino-5-bromopyrazine59489-71-3DTXSID00344794RefChem:464537DTXCID10295869626-202-45-bromopyrazin-2-amine5-bromo-pyrazin-2-ylaminePyrazinamine, 5-bromo-MFCD002350155-Bromo-2-aminopyrazine5-bromopyrazin-2-ylamine
Show more names
BUTTPARK 29\02-915-BROMOPYRAZINAMINE2-Amino-5-bromopyraz5-Bromo-2-pyrazinamie2-aimo-5-bromopyrazine
5-Bromo-2-pyrazinamineEN300-887055-Bromo-2-pyrazinamine;2-Amino-5-bromopyrazine2-Bromo-5-aminopyrazine5-Amino-2-bromopyrazine5-bromopyrazine-2-amine2-amino-5 bromopyrazine2-amino-5-bromo-pyrazine
Database identifiers
- CAS
59489-71-3- PubChem CID
- 599539
- DTXSID
DTXSID00344794- ChEMBL
CHEMBL4555899- EC Number
- 626-202-4
- Nikkaji
- J1.847.976A
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 51.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 77
Physicochemical properties
- Melting point
- 113 · 113-117 °C (lit.)
- Boiling point
- 274.2 · 274.2±35.0 °C(Predicted)
- Density
- 1.844 · 1.844±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Ethanol, Ethyl Acetate, Methanol
- form
- Brown Needles
- pka
- 1.66 · 1.66±0.10(Predicted)
- color
- Light yellow to Brown
- InChI
- InChI=1S/C4H4BrN3/c5-3-1-8-4(6)2-7-3/h1-2H,(H2,6,8)
- InChIKey
- KRRTXVSBTPCDOS-UHFFFAOYSA-N
- SMILES
- C1(N)=NC=C(Br)N=C1
- CAS DataBase Reference
- 59489 · 59489-71-3(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (94.2%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (98.1%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (78.8%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H318 (78.8%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (19.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (15.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 52 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (94.2%)；Skin Irrit. 2 (98.1%)；Skin Sens. 1 (78.8%)；Eye Dam. 1 (78.8%)；Eye Irrit. 2 (19.2%)；STOT SE 3 (15.4%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- hs_code
- 29339900
- risk_code
- 22-36/38-43-44-36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
Chemistry & industry
Applications
UsesUsed without prior protection of the amino group in a palladium-catalyzed cross-coupling with pyridylboronic acids leading to pyrazinylpyridines.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
246 records
Compound notes
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