Methyl 2-amino-3-thenoate
Completing data — refresh the page later to see the latest
Basic information
- CAS
4651-81-4- Standard SMILES
COC(=O)c1ccsc1N- InChIKey
DGGJQLCAYQCPDD-UHFFFAOYSA-N- Molecular formula
- C6H7NO2S
- Average molar mass
- 157.19 g/mol
- Monoisotopic mass
- 157.01974946
Overview
Methyl 2-aminothiophene-3-carboxylate is a thiophenecarboxylic acid.
Names & identifiers
- Preferred name
- Methyl 2-amino-3-thenoate
- IUPAC
- methyl 2-aminothiophene-3-carboxylate
- English name
- Methyl 2-aminothiophene-3-carboxylate
- Molecular formula
- C6H7NO2S
- Molecular weight
- 157.19
Names & synonyms
Methyl 2-amino-3-thenoateEINECS 225-084-8DTXSID70196863NSC 523742RefChem:813984DTXCID10119354225-084-8methyl 2-aminothiophene-3-carboxylate4651-81-4methyl 2-amino-3-thiophenecarboxylatemethyl2-aminothiophene-3-carboxylateMFCD00159547
Show more names
AKOS 90546METHYL 2-AAKOS B014692BUTTPARK 46\18-81ART-CHEM-BB B014692Methyl-2-amino-3-thenoatMethyl 2-aMinothiophene-3-carbo2-Amino-3-carbomethoxythiophene
Maybridge1_003714NSC523742NSC-5237423-Thiophenecarboxylic acid, 2-amino-, methyl esterC26DR8VS6PSCHEMBL1900882-aminothiophene-3-carboxylic acid methyl ester2-Amino-thiophene-3-carboxylic acid methyl ester
Database identifiers
- CAS
4651-81-4- PubChem CID
- 78381
- DTXSID
DTXSID70196863- ChEBI
CHEBI:194919- UNII
- C26DR8VS6P
- EC Number
- 225-084-8
- Nikkaji
- J297.869E
Properties
Computed structural propertiesFilling in
- XLogP
- 1.7
- Topological polar surface area
- 80.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 140
Physicochemical properties
- Melting point
- 76 · 76-81 °C (lit.)
- Boiling point
- 259.5 · 259.5±20.0 °C(Predicted)
- Density
- 1.319 · 1.319±0.06 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- form
- solid
- pka
- 0.1 · 0.10±0.10(Predicted)
- color
- Beige
- InChI
- InChI=1S/C6H7NO2S/c1-9-6(8)4-2-3-10-5(4)7/h2-3H,7H2,1H3
- InChIKey
- DGGJQLCAYQCPDD-UHFFFAOYSA-N
- SMILES
- C1(N)SC=CC=1C(OC)=O
- CAS DataBase Reference
- 4651 · 4651-81-4(CAS DataBase Reference)
- FDA UNII
- 26 DR8VS6P · C26DR8VS6P
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
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 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29349990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P305+P351+P338-P280a-P304+P340-P405-P501a
Chemistry & industry
Applications
UsesIt is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuffs.
UsesMethyl 2-aminothiophene-3-carboxylate may be used to prepare 3-thiaisatoic anhydride via hydrolysis, followed by the reaction with phosgene.
Upstream & downstream products
Upstream raw materials
Downstream products
Additional notes
DefinitionChEBI: Methyl 2-aminothiophene-3-carboxylate is a thiophenecarboxylic acid.
Related reactions
44 records
Compound notes
Loading…