Methyl 3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylate

HCID 699501

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Basic information

CAS: 188614-01-9
Standard SMILES: COC(=O)c1ccc2c(c1)NC(=O)CS2
InChIKey: UFSVRHNRNVVBJR-UHFFFAOYSA-N
Molecular formula: C10H9NO3S
Average molar mass: 223.25 g/mol
Monoisotopic mass: 223.03031415

Names & identifiers

Preferred name: Methyl 3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylate
IUPAC: methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
English name: Methyl 3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylate
Molecular formula: C10H9NO3S
Molecular weight: 223.25

Names & synonyms

188614-01-9Methyl 3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylateDTXSID00351403RefChem:355142DTXCID90302469methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylateMethyl 3-Oxo-2H-1,4-benzothiazine-6-carboxylatemethyl 3-oxo-4H-1,4-benzothiazine-6-carboxylateMFCD00449104methyl 3-oxo-3,4-dihydro-2H-benzo[b][1,4]thiazine-6-carboxylatemethyl 3,4-dihydro-3-oxo-2H-benzo[b][1,4]thiazine-6-carboxylate2H-1,4-benzothiazine-6-carboxylic acid, 3,4-dihydro-3-oxo-, methyl ester

Show more names

Methyl-3-Oxo-3,4-Dihydro-2H-1,3-oxo-4H-1,4-benzothiazine-6-carboxylic acid methyl ester3-keto-4H-1,4-benzothiazine-6-carboxylic acid methyl esterMethyl 3,4-dihydro-3-oxo-2H-1,4-benzothiazine-6-carboxylate2-Methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylateMethyl3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylate,97%

Oprea1_321390MLS001005223SCHEMBL750896CHEMBL1541443SCHEMBL30248834UFSVRHNRNVVBJR-UHFFFAOYSA-NHMS2686I15ALBB-020421

Database identifiers

CAS: 188614-01-9
PubChem CID: 699501
DTXSID: DTXSID00351403
ChEMBL: CHEMBL1541443
EC Number: 108-794-1
Nikkaji: J3.231.909B

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 80.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 282

Physicochemical properties

Melting point: 180 · 180-182°
Boiling point: 435.7 · 435.7±45.0 °C(Predicted)
Density: 1.343 · 1.343±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: Solid
pka: 12.34 · 12.34±0.20(Predicted)
Appearance: White to off-white Solid
CAS DataBase Reference: 188614 · 188614-01-9(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
HazardClass: IRRITANT
HS Code: 2934999090 · 2934999090