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

HCID 18521600CAS 486424-37-7

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Grundinformationen

Standard-SMILES: Nc1ncc(Br)nc1C(=O)O
InChIKey: MTNAQEKMSVDTAQ-UHFFFAOYSA-N
Summenformel: C5H4BrN3O2
Durchschnittliche Molmasse: 218,01 g/mol
Monoisotopische Masse: 216,94868847

Namen und Bezeichner

Bevorzugter Name: 3-Amino-6-bromopyrazine-2-carboxylic acid
IUPAC: 3-amino-6-bromopyrazine-2-carboxylic acid
Englischer Name: 3-Amino-6-bromopyrazine-2-carboxylic acid
Summenformel: C5H4BrN3O2
Molmasse: 218.01

Namen und Synonyme

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-

Weitere Namen anzeigen

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
Polarare Oberfläche (TPSA): 89,1 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 166

Physikochemische Eigenschaften

Schmelzpunkt: 178 · 178-183℃
Siedepunkt: 397.8 · 397.8±42.0 °C(Predicted)
Dichte: 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
Löslichkeit: Soluble in dimethyl sulfoxide and methanol.
pka: 3.26 · 3.26±0.10(Predicted)
Aggregatzustand: Solid
Farbe: Pale yellow
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

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)

Sicherheitsdaten

wgk: WGK 3
hs_code: 2933998090
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Dam. 1

Chemie und Industrie

Anwendungen

Verwenden3-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.