Basic information
- CAS
82191-17-1- Standard SMILES
CCOC(=O)CC1Sc2ccccc2NC1=O- InChIKey
RLTFSIFTPSJBLB-UHFFFAOYSA-N- Molecular formula
- C12H13NO3S
- Average molar mass
- 251.3 g/mol
- Monoisotopic mass
- 251.06161445
Names & identifiers
- Preferred name
- Ethyl 2-(3-oxo-3,4-dihydro-2h-1,4-benzothiazin-2-yl)acetate
- IUPAC
- ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
- English name
- ETHYL 2-(3-OXO-3,4-DIHYDRO-2H-1,4-BENZOTHIAZIN-2-YL) ACETATE
- Molecular formula
- C12H13NO3S
- Molecular weight
- 251.3
Names & synonyms
82191-17-1ethyl 2-(3-oxo-3,4-dihydro-2h-1,4-benzothiazin-2-yl)acetateDTXSID70381136RefChem:342418DTXCID50332161Ethyl 2-(3-oxo-3,4-dihydro-2H-benzo[b][1,4]thiazin-2-yl)acetateethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetateMFCD00023888ethyl (3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetateEthyl 2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl) acetateSMR000031584Maybridge1_004746
Show more names
BUTTPARK 46\04-03Ethyl 2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid ethyl esterETHYL 2-(2,3-DIHYDRO-3-OXO-4H-1,4-BENZOTHIAZIN-2-YL)ACETATE2,3-DIHYDRO-2-(ETHOXYCARBONYLMETHYL)-4H-BENZO-1,4-THIAZIN-3-ONE2H-1,4-Benzothiazine-2-acetic acid, 3,4-dihydro-3-oxo-, ethyl ester
Oprea1_484347MLS000045975SCHEMBL4335577CHEMBL1302294HMS554P16RLTFSIFTPSJBLB-UHFFFAOYSA-NHMS2446N232H-1,4-Benzothiazine-2-aceticacid, 3,4-dihydro-3-oxo-, ethyl ester
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 80.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 308
Physicochemical properties
- Melting point
- 126 °C · 126 °C
- Boiling point
- 419 · 419.0±38.0 °C(Predicted)
- Density
- 1.241 · 1.241±0.06 g/cm3(Predicted)
- pka
- 12.48 · 12.48±0.40(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 312 · H312-H302-H315-H335-H319-H332
- Precautionary statements
- 261 · P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H312-H302-H315-H335-H319-H332
- Precautionary statements
- P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Suppliers3 total
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
上海信旗医药科技有限公司+86-21-54098501 · [email protected]
Related reactions
4 records
Compound notes
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