Methyl 3-(aminosulfonyl)-2-thiophenecarboxylate

HCID 101012CAS 59337-93-8
Substructure searchFind similar structures

Basic information

Standard SMILES
COC(=O)c1sccc1S(N)(=O)=O
InChIKey
PMXNPOJHBQDJKS-UHFFFAOYSA-N
Molecular formula
C6H7NO4S2
Average molar mass
221.3 g/mol
Monoisotopic mass
220.9816497

Names & identifiers

Preferred name
Methyl 3-(aminosulfonyl)-2-thiophenecarboxylate
IUPAC
methyl 3-sulfamoylthiophene-2-carboxylate
English name
Methyl 3-aminosulfonylthiophene-2-carboxylate
Molecular formula
C6H7NO4S2
Molecular weight
221.25

Names & synonyms

59337-93-8methyl 3-sulfamoylthiophene-2-carboxylateMethyl 3-aminosulfonylthiophene-2-carboxylate2-Thiophenecarboxylic acid, 3-(aminosulfonyl)-, methyl esterMethyl 3-(aminosulfonyl)-2-thiophenecarboxylateDTXSID0044490ESI9CQO80Vmethyl 3-sulfamoyl-2-thiophenecarboxylate3-Sulfamoyl-2-(methoxycarbonyl)thiopheneDTXCID80244902-(METHOXYCARBONYL)THIOPHENE-3-SULFONAMIDERefChem:814943
Show more names
CL2203-aminosuLMethyl 3-aminosulfon3-Sulfonyl amino thiopheneMETHYL 3-SULFAMOYLTHIOPHENE-2-CARBOXYLA&2-METHOXYCARBONYL-THIOPHENE-3-SULFONAMIDE2-(METHOXYCARBONYL)-THIOPHENE-3-SULFON-AMIDethyl 3-aminosulfonylthiophene-2-carboxylatemethyl-(3-aminosulfonylthiophen-2-carboxylate)
402-050-2611-820-9methyl 3-(aminosulfonyl)thiophene-2-carboxylateMFCD017608632-ester-3-sulfonamide (IN-A5546)AKOS000145887methyl 3-sulfamoylthiophene-2carboxylateMethyl 3-sulfamoylthiophen-2-carboxylate

Database identifiers

CAS
59337-93-8
PubChem CID
101012
DTXSID
DTXSID0044490
ChEMBL
CHEMBL3184199
UNII
ESI9CQO80V
EC Number
402-050-2、611-820-9
Nikkaji
J719.382C

Properties

Computed structural properties

XLogP
0.4
Topological polar surface area
123 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
6
Rotatable bonds
3
Heavy atoms
13

Experimental & physicochemical properties

PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
Physical DescriptionCBI
Collision Cross Section148.5 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID0044490]

Physicochemical properties

Melting point
123 · 123-124 °C(Solv: water (7732-18-5))
Boiling point
428.3 · 428.3±55.0 °C(Predicted)
Density
1.517 · 1.517±0.06 g/cm3(Predicted)
storage temp.
Keep in dark place,Sealed in dry,Room Temperature
pka
9.55 · 9.55±0.60(Predicted)
Appearance
White to yellow Solid

Safety & regulation

GHS classification

GHS Classification · 4 items

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)

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

Hazard information

Regulatory Information · 3 items

2-Thiophenecarboxylic acid, 3-(aminosulfonyl)-, methyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Thiophenecarboxylic acid, 3-(aminosulfonyl)-, methyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Active Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/4438

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

tsca
TSCA listed
risk_code
36-43
Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
Xi
safety_code
26-36/37

Chemistry & industry

Uses & manufacturing

U.S. Production2023: 50,000 - <250,000 lb
Industry UsesIntermediate
Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
General Manufacturing Information · 2 items

Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing

2-Thiophenecarboxylic acid, 3-(aminosulfonyl)-, methyl ester: ACTIVE

Applications

UsesMethyl 3-Aminosulfonyl-2-thiopene Carboxylate is an intermediate in the synthesis of Thifensulfuron-methyl (T344700), a sulfonylurea herbicide.

Upstream & downstream products

Suppliers50 total

上海康恩博医药科技有限公司17510465506 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
湖北成丰化工有限公司13125175253 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]

Related reactions

6 records
New reaction record

Linked notes

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