3-Amino-6-bromopyrazine-2-carboxylic acid

HCID 18521600CAS 486424-37-7

Substructure search Find similar structures

Basic information

Standard SMILES: Nc1ncc(Br)nc1C(=O)O
InChIKey: MTNAQEKMSVDTAQ-UHFFFAOYSA-N
Molecular formula: C5H4BrN3O2
Average molar mass: 218.01 g/mol
Monoisotopic mass: 216.94868847

Names & identifiers

Preferred name: 3-Amino-6-bromopyrazine-2-carboxylic acid
IUPAC: 3-amino-6-bromopyrazine-2-carboxylic acid
English name: 3-Amino-6-bromopyrazine-2-carboxylic acid
Molecular formula: C5H4BrN3O2
Molecular weight: 218.01

Names & synonyms

3-amino-6-bromopyrazine-2-carboxylic acid486424-37-7DTXSID105944003-amino-6-bromo-2-pyrazinecarboxylic acidRefChem:497458DTXCID00545163802-115-9MFCD082756812-AMINO-5-BROMOPYRAZINE-3-CARBOXYLIC ACID3-Amino-6-bromo-pyrazine-2-carboxylic acid3-Amino-6-bromopyrazine-2-carboxylicacidPyrazinecarboxylic acid, 3-amino-6-bromo-

Show more names

3-AMINO-6-BROMOPYRAZINE-2-CARB3-Amino-6-bromopyrazine-2-carboxylicaci2-Pyrazinecarboxylic acid, 3-amino-6-bromo-3-Amino-6-bromopyrazine-2-carboxylicacid,98%3-AMINO-6-BROMOPYRAZINE-2-CARBOXYLIC ACID, 95+%3- amino -6- bromopyrazoline -2- carboxylic acid3-Amino-6-bromopyrazine-2-carboxylic acid ISO 9001：2015 REACH2-Amino-5-bromo-3-carboxypyrazine, 2-Amino-5-bromo-3-carboxy-1,4-diazine

SCHEMBL410727MTNAQEKMSVDTAQ-UHFFFAOYSA-NSBB065704AKOS015854559AB44798CS-W005263FA09806AC-23733

Database identifiers

CAS: 486424-37-7
PubChem CID: 18521600
DTXSID: DTXSID10594400
EC Number: 802-115-9

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 89.1 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 166

Physicochemical properties

Melting point: 178 · 178-183℃
Boiling point: 397.8 · 397.8±42.0 °C(Predicted)
Density: 2.039 · 2.039±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
solubility: Soluble in dimethyl sulfoxide and methanol.
pka: 3.26 · 3.26±0.10(Predicted)
form: Solid
color: Pale yellow
Sensitive: Light Sensitive
InChI: InChI=1S/C5H4BrN3O2/c6-2-1-8-4(7)3(9-2)5(10)11/h1H,(H2,7,8)(H,10,11)
InChIKey: MTNAQEKMSVDTAQ-UHFFFAOYSA-N
SMILES: C1(C(O)=O)=NC(Br)=CN=C1N
UNSPSC Code: 12352106 · 12352106
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
WGK Germany: 3 · WGK 3
HS Code: 2933998090 · 2933998090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 1 · Eye Dam. 1

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)

Safety data

wgk: WGK 3
hs_code: 2933998090
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Dam. 1
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

Uses3-Amino-6-bromopyrazine-2-carboxylic acid used to prepare 3-bromo-5-phenylpyrazine-2-amine. It serves as an intermediate in organic synthesis and pharmaceuticals.