Methyl 3-amino-4-methylthiophene-2-carboxylate (HCID 123584)

Overview

Methyl 3-amino-4-methylthiophene-2-carboxylate is a thiophenecarboxylic acid.

Names & identifiers

Preferred name: Methyl 3-amino-4-methylthiophene-2-carboxylate
IUPAC: methyl 3-amino-4-methylthiophene-2-carboxylate
English name: Methyl 3-amino-4-methylthiophene-2-carboxylate
Molecular formula: C7H9NO2S
Molecular weight: 171.22

Names & synonyms

Methyl 3-amino-4-methylthiophene-2-carboxylate85006-31-13-Amino-4-methylthiophene-2-carboxylic Acid Methyl Ester2-Thiophenecarboxylic acid, 3-amino-4-methyl-, methyl ester3-AminoarticaineUNII-3LA24473AS3LA24473ASEINECS 285-060-8YICRPERKKBDRSP-UHFFFAOYSA-DTXSID502340702-METHOXYCARBONYL-3-AMINO-4-METHYLTHIOPHENEARTICAINE HYDROCHLORIDE IMPURITY I [EP IMPURITY]

Show more names

3-AMINO-4-METHYL-2-THIOPHENECARBOXYLIC ACID METHYL ESTER3-Amino Articaine3-AMINO-4-METHYLTHIOPHENECARBOXYLIC ACID METHYL ESTERM3A4MT2CArticaine-002Articaine Impurity IArticaine Impurity 9LABOTEST-BB LT00453517Articaine EP Impurity I

ARTICAINE HYDROCHLORIDE IMPURITY I (EP IMPURITY)RefChem:157444DTXCID50156561285-060-8InChI=1/C7H9NO2S/c1-4-3-11-6(5(4)8)7(9)10-2/h3H,8H2,1-2H3YICRPERKKBDRSP-UHFFFAOYSA-NMethyl3-amino-4-methylthiophene-2-carboxylateMFCD00051822

Database identifiers

CAS: 85006-31-1
PubChem CID: 123584
DTXSID: DTXSID50234070
ChEBI: CHEBI:194924
UNII: 3LA24473AS
EC Number: 285-060-8
Nikkaji: J309.588F

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 80.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 163

Physicochemical properties

Melting point: 85 · 85-88 °C (lit.)
Boiling point: 318.6 · 318.6±37.0 °C(Predicted)
Density: 1.264 · 1.264±0.06 g/cm3(Predicted)
Flash point: 100 °C · >100°C
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
pka: 1.71 · 1.71±0.10(Predicted)
form: Solid
color: Pale Yellow
Water Solubility: 1 g/L · 1g/L at 35℃
BRN: 973196 · 973196
InChI: 1S/C7H9NO2S/c1-4-3-11-6(5(4)8)7(9)10-2/h3H,8H2,1-2H3
InChIKey: YICRPERKKBDRSP-UHFFFAOYSA-N
SMILES: COC(=O)c1scc(C)c1N
LogP: 1.28 · 1.28
CAS DataBase Reference: 85006 · 85006-31-1(CAS DataBase Reference)
FDA UNII: 3 LA24473AS · 3LA24473AS
NIST Chemistry Reference: 3 · Methyl 3-amino-4-methylthiophene-2-carboxylate(85006-31-1)
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-24/25-22
WGK Germany: 2 · 2
Hazard Note: Irritant
HS Code: 29349990 · 29349990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (77.1%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P273, 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 70 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 19-12-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/20661

Hazard Classes and CategoriesSkin Irrit. 2 (77.1%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 2
hs_code: 29349990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-24/25-22
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
REACH Registrations: Active
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 1 item

UsesMethyl 3-Amino-4-methylthiophene-2-carboxylate is a versatile reactant used in various syntheses. It is used in the preparation of (oxalylamino)benzoic acids and (carboxyheteroarylamino)oxalic acids as selective and orally bioavailable nonpeptide inhibitors of protein-tyrosine phosphatase 1B.

Upstream & downstream products

Upstream raw materials

Downstream products

Thieno[3,2-d]pyrimidine-7-carboxylic acid, 4-chloro-METHYL 3-CHLORO-4-METHYLTHIOPHENE-2-CARBOXYLATE Methyl 3-dimethylamino-4-methylthiophene-2-carboxylate, 97%Thieno[3,2-d]pyriMidine, 2-chloro-7-Methyl-4-(4-Morpholinyl)-7-(BROMOMETHYL)-2-CHLOROTHIENO[3,2-D]PYRIMIDINE 7-Methylthieno[3,2-d]pyrimidine-2,4-diol tert-butyl 4-methylthiophen-3-ylcarbamate 5-Chlorothieno[3,2-b]pyridine-3-carboxylic acid

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

济南诚汇双达生物有限公司053158897070 15550412551

INTATRADE GmbH+49 3493/605464 · [email protected]

Additional notes

DefinitionChEBI: Methyl 3-amino-4-methylthiophene-2-carboxylate is a thiophenecarboxylic acid.

Related reactions

26 records

New reaction record

HRID 23614As reactantuspto-grants-2005_02

HRID 140645As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 231644As productuspto-grants-1989_07

HRID 335244As reactantuspto-grants-2014_11

HRID 341312As reactantuspto-grants-2014_11

HRID 663082As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 736326As reactantuspto-grants-2009_09

HRID 810201As reactantTest data from https://doi.org/10.1039/C8SC04228D

Linked notes

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Basic information