Basic information
- CAS
7625-01-6- Standard SMILES
CCOC(=O)C1=C(C)Nc2ccccc2S1- InChIKey
NCZIRXVLKKERGP-UHFFFAOYSA-N- Molecular formula
- C12H13NO2S
- Average molar mass
- 235.3 g/mol
- Monoisotopic mass
- 235.06669983
Names & identifiers
- Preferred name
- Ethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate
- IUPAC
- ethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate
- English name
- Ethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate
- Molecular formula
- C12H13NO2S
- Molecular weight
- 235.3
Names & synonyms
Ethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate7625-01-6PQ637VI0V3UNII-PQ637VI0V3NSC 622343NSC-622343DTXSID202271162-(ETHOXYCARBONYL)-3-METHYL-4H-1,4-BENZOTHIAZINEETHYL 3-METHYL-(4H)-1,4-BENZOTHIAZINE-2-CARBOXYLATE4H-1,4-Benzothiazine-2-carboxylic acid, 3-methyl-, ethyl esterRefChem:138710DTXCID20149607
Show more names
AKOS BBS-00002596CHEMBRDG-BB 4009567Ethylmethylbenzothiazinecarboxylate3-methyl-4h-1,4-benzothiazine-2-carboxylic acid ethyl esterethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate(SALTDATA: FREE)
ethyl 3-methyl-4H-benzo[b][1,4]thiazine-2-carboxylateNSC622343ethyl 3-methyl-4H-benzo[e]1,4-thiazine-2-carboxylateMaybridge1_006434CBMicro_028856MLS000769492CHEMBL1448961CHEMBL1974344
Database identifiers
- CAS
7625-01-6- PubChem CID
- 360308
- DTXSID
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 314
Experimental & physicochemical properties
Solubility17.9 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 143 °C · 143 °C
- Boiling point
- 330.1 · 330.1±42.0 °C(Predicted)
- Density
- 1.205 · 1.205±0.06 g/cm3(Predicted)
- pka
- -0.93 · -0.93±0.60(Predicted)
- CAS DataBase Reference
- 7625 · 7625-01-6(CAS DataBase Reference)
- FDA UNII
- 637 VI0V3 · PQ637VI0V3
- Symbol(GHS)
- 7 · GHS07
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- Risk Statements
- 20 · 20/21/22
- Safety Statements
- 26 · 26-36
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
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 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Safety data
- risk_code
- 20/21/22
- Symbol(GHS)
- GHS07
- safety_code
- 26-36
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Suppliers9 total
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]
广州市金华大化学试剂有限公司020-84383047 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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