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

HCID 760993CAS 272437-84-0

Substructure search Find similar structures

Basic information

Standard SMILES: O=C1CSc2ccc(C(=O)O)cc2N1
InChIKey: NBIVLYUEDPRLGI-UHFFFAOYSA-N
Molecular formula: C9H7NO3S
Average molar mass: 209.22 g/mol
Monoisotopic mass: 209.01466408

Names & identifiers

Preferred name: 3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acid
IUPAC: 3-oxo-4H-1,4-benzothiazine-6-carboxylic acid
English name: 3,4-Dihydro-3-oxo-2H-benzo[b][1,4]thiazine-6-carboxylic acid
Molecular formula: C9H7NO3S
Molecular weight: 209.22

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 91.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 269

Experimental & physicochemical properties

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

Physicochemical properties

Boiling point: 483.9 · 483.9±45.0 °C(Predicted)
Density: 1.485 · 1.485±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 3.82 · 3.82±0.20(Predicted)
Appearance: White to yellow Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
HazardClass: IRRITANT
HS Code: 2934999090 · 2934999090

Safety & regulation

GHS classification

GHS Classification · 4 items

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.