Grundinformationen
- Standard-SMILES
O=C(O)c1ccc2ncsc2c1- InChIKey
DMPZJACLHDWUFS-UHFFFAOYSA-N- Summenformel
- C8H5NO2S
- Durchschnittliche Molmasse
- 179,2 g/mol
- Monoisotopische Masse
- 179,0040994
Namen und Bezeichner
- Bevorzugter Name
- Benzothiazole-6-carboxylic acid
- IUPAC
- 1,3-benzothiazole-6-carboxylic acid
- Englischer Name
- BENZOTHIAZOLE-6-CARBOXYLIC ACID
- Summenformel
- C8H5NO2S
- Molmasse
- 179.2
Namen und Synonyme
3622-35-3Benzothiazole-6-carboxylic acid6-Benzothiazolecarboxylic acidDTXSID80345067RefChem:566294DTXCID80296141629-517-51,3-Benzothiazole-6-carboxylic acidbenzo[d]thiazole-6-carboxylic acidMFCD00111651MLS001003038SMR000372672
Weitere Namen anzeigen
Compound Fr12380BUTTPARK 29\06-356-Carboxy-1,3-benzothiazole1,3-Benzothiazole-6-carboxylicaciBenzothiazole-6-carboxylicacid,96%Benzothiazole-6-carboxylic acid 96%
F2167-0006XLPEnamine_005417benzothiazole-6-carboxylicSCHEMBL192332cid_601670orb2567350orb2901878
Datenbank-Bezeichner
- CAS
3622-35-3- PubChem CID
- 601670
- DTXSID
DTXSID80345067- ChEMBL
CHEMBL1579917- EC Number
- 629-517-5
- Nikkaji
- J79.826F
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,5
- Polarare Oberfläche (TPSA)
- 78,4 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 197
Experimentelle und physikochemische Eigenschaften
Solubility>26.9 [ug/mL] (The mean of the results at pH 7.4)
Physikochemische Eigenschaften
- Schmelzpunkt
- 245 · 245-251 °C(lit.)
- Siedepunkt
- 387.7 · 387.7±15.0 °C(Predicted)
- Dichte
- 1.508 · 1.508±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 3.7 · 3.70±0.30(Predicted)
- Aggregatzustand
- Powder
- Farbe
- White to pale brown
- InChI
- InChI=1S/C8H5NO2S/c10-8(11)5-1-2-6-7(3-5)12-4-9-6/h1-4H,(H,10,11)
- InChIKey
- DMPZJACLHDWUFS-UHFFFAOYSA-N
- SMILES
- S1C2=CC(C(O)=O)=CC=C2N=C1
- CAS Datenbank
- 3622 · 3622-35-3(CAS DataBase Reference)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 59 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Sicherheitsdaten
- wgk
- 3
- hs_code
- 29339990
- risk_code
- 36/37/38-20/21/22
- hazard_code
- Xi,Xn
- safety_code
- 26-36-26 37/39
- hazard_class
- IRRITANT
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Anwendungen
VerwendenBenzothiazole-6-carboxylic acid may be used in the synthesis of N-(pyridin-4-yl)benzo[d]thiazole-6-carboxamide, which shows the potential to inhibit K1 capsule formation in uropathogenic Escherichia coli. It may also be used as an internal standard during the quantification of benzothiazoles by liquid chromatography-electrospray ionization-tandem mass spectrometry.
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阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
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