CAS 19369-53-0 Methyl-2-amino-5-methyl-3-thiophenecarboxylate (HCID 675878)

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Basic information

CAS: 19369-53-0
Standard SMILES: COC(=O)c1cc(C)sc1N
InChIKey: GHPDMFBHITXJAZ-UHFFFAOYSA-N
Molecular formula: C7H9NO2S
Average molar mass: 171.22 g/mol
Monoisotopic mass: 171.03539953

Names & identifiers

Preferred name: Methyl-2-amino-5-methyl-3-thiophenecarboxylate
IUPAC: methyl 2-amino-5-methylthiophene-3-carboxylate
English name: 2-Amino-5-methyl-thiophene-3-carboxylic acid methyl ester
Molecular formula: C7H9NO2S
Molecular weight: 171.22

Names & synonyms

methyl-2-amino-5-methyl-3-thiophenecarboxylateRefChem:818449672-047-0methyl 2-amino-5-methylthiophene-3-carboxylate19369-53-0MFCD019221012-AMINO-5-METHYL-THIOPHENE-3-CARBOXYLIC ACID METHYL ESTERmethyl 2-amino-5-methyl-3-thiophenecarboxylate3-Thiophenecarboxylic acid, 2-amino-5-methyl-, methyl ester2-Amino-5-methylthiophene-3-carboxylic acid methyl esterHMS1637K20Methyl 2-amino-5-methyl-thiophene-3-carboxylate

Show more names

12-AMINO-6-METHYLTHIOPHENE-3-CARBOXYLATE2-Amino-3-(methoxycarbonyl)-5-methylthiophene2-amino-5-methyl-3-thiophenecarboxylic acid methyl estermethyl 2-amino-5-methylthiophene-3-carboxylate - [M22094]methyl 2-amino-5-methylthiophene-3-carboxylate(SALTDATA: FREE)

AKOS000111622FS-1358SY014209EN300-2277072-Amino-5-methyl-3-thiophenecarboxylic Acid Methyl Ester; 2-Amino-3-(methoxycarbonyl)-5-methylthiophene; 2-Amino-5-methylthiophene-3-carboxylic Acid Methyl EsterBCP03568AM803447BB 0254724

Properties

Computed structural properties

XLogP: 2.1
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: 113 · 113-118°
Boiling point: 278.2 · 278.2±35.0 °C(Predicted)
Density: 1.264 · 1.264±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
solubility: soluble in DMSO, Methanol
form: Solid
pka: 0.42 · 0.42±0.10(Predicted)
color: Brown
InChI: InChI=1S/C7H9NO2S/c1-4-3-5(6(8)11-4)7(9)10-2/h3H,8H2,1-2H3
InChIKey: GHPDMFBHITXJAZ-UHFFFAOYSA-N
SMILES: C1(N)SC(C)=CC=1C(OC)=O
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335

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)

Aggregated GHS information provided per 3 reports by companies from 3 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

Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319-H332-H335
Precautionary statements: P261-P280-P305+P351+P338

Chemistry & industry

Applications · 1 item

UsesMethyl 2-Amino-5-methylthiophene-3-carboxylate is used as a starting reagent in the synthesis of Thieno[2,3-b]Pyridinones and 4-Hydroxy-6-oxo-6,7-dihydro-thieno[2,3-b]pyridine derivatives, compounds that act as cytoprotectants and inhibitors of the N-Methyl-D-aspartate (NMDA) receptor.