3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acid

HCID 760993CAS 272437-84-0

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Grundinformationen

Standard-SMILES: O=C1CSc2ccc(C(=O)O)cc2N1
InChIKey: NBIVLYUEDPRLGI-UHFFFAOYSA-N
Summenformel: C9H7NO3S
Durchschnittliche Molmasse: 209,22 g/mol
Monoisotopische Masse: 209,01466408

Namen und Bezeichner

Bevorzugter Name: 3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acid
IUPAC: 3-oxo-4H-1,4-benzothiazine-6-carboxylic acid
Englischer Name: 3,4-Dihydro-3-oxo-2H-benzo[b][1,4]thiazine-6-carboxylic acid
Summenformel: C9H7NO3S
Molmasse: 209.22

Namen und Synonyme

272437-84-03-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acidDTXSID00353987RefChem:281499DTXCID30305050844-271-03,4-Dihydro-3-oxo-2H-benzo[b][1,4]thiazine-6-carboxylic acid3-oxo-4H-1,4-benzothiazine-6-carboxylic acidMFCD004565583-oxo-3,4-dihydro-2H-benzo[b][1,4]thiazine-6-carboxylic acid3,4-Dihydro-3-oxo-2H-1,4-benzothiazine-6-carboxylic acidOprea1_286767

Weitere Namen anzeigen

BAS 130909673-keto-4H-1,4-benzothiazine-6-carboxylic acid6-Carboxy-3,4-dihydro-3-oxo-2H-1,4-benzothiazine

CBDivE_002679MLS0007168143-Oxo-3,4-dihydro-2H-benzo[1,4]thiazine-6-carboxylic acidSBB007498SMR0002783312H-1,4-Benzothiazine-6-carboxylic acid, 3,4-dihydro-3-oxo-AN-829/250590053-oxo-2H,4H-benzo[e]1,4-thiazaperhydroine-6-carboxylic acid

Datenbank-Bezeichner

CAS: 272437-84-0
PubChem CID: 760993
DTXSID: DTXSID00353987
ChEMBL: CHEMBL1391155
EC Number: 844-271-0
Nikkaji: J2.363.893B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
Polarare Oberfläche (TPSA): 91,7 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 14
Formalladung: 0
Komplexität: 269

Experimentelle und physikochemische Eigenschaften

Solubility>31.4 [ug/mL] (The mean of the results at pH 7.4)

Physikochemische Eigenschaften

Siedepunkt: 483.9 · 483.9±45.0 °C(Predicted)
Dichte: 1.485 · 1.485±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 3.82 · 3.82±0.20(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.