5-Nitro-2-furosaeure

5-Nitro-2-Furoic Acid

HCID 12577CAS 645-12-5

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Grundinformationen

Standard-SMILES: O=C(O)c1ccc([N+](=O)[O-])o1
InChIKey: IODMEDPPCXSFLD-UHFFFAOYSA-N
Summenformel: C5H3NO5
Durchschnittliche Molmasse: 157,08 g/mol
Monoisotopische Masse: 157,0011222

Überblick

structure given in first source

Namen und Bezeichner

Bevorzugter Name: 5-Nitro-2-Furoic Acid
IUPAC: 5-nitrofuran-2-carboxylic acid
Lokaler Name: 5-Nitro-2-furosaeure
Englischer Name: 5-Nitro-2-furoic acid
Summenformel: C5H3NO5
Molmasse: 157.08

Namen und Synonyme

5-NITRO-2-FUROIC ACID645-12-55-Nitrofuroic acid2-Furoic acid, 5-nitro-DTXSID00214746NFCARefChem:537405DTXCID30137237211-432-65-Nitrofuran-2-carboxylic acidNitrofurate5-Nitro-2-furancarboxylic Acid

Weitere Namen anzeigen

5-nitrofuroicacid5-nitropyromucateRARECHEM AL BO 16195-nitro-2-furoicaci2-CARBOXY-5-NITROFURAN

2-Furancarboxylic acid, 5-nitro-MFCD000032405-Nitrofurancarboxylic acid5-Nitropyromucic acidEINECS 211-432-6UTY7TN9FTPNSC-6452SCHEMBL1221377

Datenbank-Bezeichner

CAS: 645-12-5
PubChem CID: 12577
DTXSID: DTXSID00214746
ChEMBL: CHEMBL1186
UNII: UTY7TN9FTP
EC Number: 211-432-6
Nikkaji: J3.017A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 96,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 186

Physikochemische Eigenschaften

Schmelzpunkt: 185 · 185-189 °C (lit.)
Siedepunkt: 281.7 °C · 281.7°C (rough estimate)
Dichte: 1.8109 · 1.8109 (rough estimate)
Brechungsindex: 1.4798 · 1.4798 (estimate)
storage temp.: 2 · Sealed in dry,2-8°C
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 2.06 · 2.06±0.10(Predicted)
Farbe: White to Light Yellow
Wasserlöslichkeit: Slightly soluble in water.
BRN: 139373 · 139373
InChI: InChI=1S/C5H3NO5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)
InChIKey: IODMEDPPCXSFLD-UHFFFAOYSA-N
SMILES: O1C([N+]([O-])=O)=CC=C1C(O)=O
CAS Datenbank: 645 · 645-12-5(CAS DataBase Reference)
NIST chemische Informationen: 5 · 5-Nitrofuran-2-carboxylic acid(645-12-5)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H319 (90.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P203, P264+P265, P280, P305+P351+P338, P318, P337+P317, 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.

Gefahrenhinweise

Hazard Classes and CategoriesEye Irrit. 2A (90.9%)

Sicherheitsdaten

wgk: 3
hs_code: 2932.19.5100
RTECS-Nr.: LV2012000
risk_code: 68-36/37/38-40
hazard_code: Xn
safety_code: 37/39-36/37-36-22
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden5-Nitro-2-furoic acid is a representative of 2-substituted 5-nitrofurans. A number of nitrofurans have been used as antibacterial, antiprotozoal, and anthelmintic drugs in humans and animals. 2-Substituted 5-nitrofurans have been used worldwide as human and veterinary medicines, food preservatives, and feed additives, and they are utilized in human medicine as antibacterial agents. Therefore, the relationship between the antibacterial effect and the mutagenicity of these compounds and their oxidized metabolites is important. Comparison of the antibacterial effects and genotoxic potencies of nitrofuran drugs and their oxidative metabolites may provide a new direction for selecting nitrofuran drugs for human use.