Methyl 3-amino-4-methylthiophene-2-carboxylate

C₇H₉NO₂SCAS 85006-31-1171.21 g/mol

Open in Covalent MOL file

Ester Primary amine

Properties

Molecular formula: C₇H₉NO₂S
Molar mass: 171.21 g/mol
Exact mass: 171.0354 Da
Melting point: 84–85 °C
logP: 1.43Crippen estimate
Polar surface area: 52.3 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation77.1% of notifiers
H319 Causes serious eye irritation77.1% of notifiers
H335 May cause respiratory irritation75.7% of notifiers
H412 Harmful to aquatic life with long lasting effects21.4% of notifiers

Aggregated from 70 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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, P501

Identifiers

CAS number

85006-31-1

SMILES

COC(=O)c1scc(C)c1N

InChIKey

YICRPERKKBDRSP-UHFFFAOYSA-N

InChI

InChI=1S/C7H9NO2S/c1-4-3-11-6(5(4)8)7(9)10-2/h3H,8H2,1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names

2-Thiophenecarboxylic acid, 3-amino-4-methyl-, methyl ester
2-Methoxycarbonyl-3-amino-4-methylthiophene
3-Amino-4-methylthiophene-2-carboxylic acid methyl ester
3-Amino-4-methyl-2-methoxycarbonylthiophene

Work with Methyl 3-amino-4-methylthiophene-2-carboxylate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Methyl 3-methylthiophene-2-carboxylate81452-54-254 % similar 2-Carbomethoxy-6-methylaniline22223-49-051 % similar Dimethyl 4-aminothiophene-2,3-dicarboxylate hydrochloride121071-71-451 % similar Methyl 3-aminothiophene-2-carboxylate22288-78-450 % similar Methyl 4-amino-1,3-thiazole-5-carboxylate278183-10-148 % similar 3-Amino-5-methyl-thiophene-2-carboxylic acid methyl ester76575-71-846 % similar Methyl 4-methylthiazole-5-carboxylate81569-44-045 % similar Methyl 2-amino-1,3-thiazole-4-carboxylate118452-04-344 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

N-Phenylmethanesulfonamide1197-22-4 (R)-2-Amino-3-(thiophen-3-yl)propanoic acid152612-26-5 2-Thienylalanine2021-58-1 Ethyl 4-methylthiazole-5-carboxylate20582-55-2 L-2-Thienylalanine22951-96-8 4-(1-Methylethyl)-2-thiazolecarboxylic acid300831-06-5 Ethyl 2-aminothiophene-3-carboxylate31891-06-2 3-(Methylsulphonyl)aniline35216-39-8

Elsewhere

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