2-Amino-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester

C₈H₁₁NO₂SCAS 4651-93-8185.24 g/mol

Open in Covalent MOL file

Ester Primary amine

Properties

Molecular formula: C₈H₁₁NO₂S
Molar mass: 185.24 g/mol
Exact mass: 185.0510 Da
logP: 1.73Crippen estimate
Polar surface area: 52.3 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin66.7% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled66.7% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

4651-93-8

SMILES

CC1=C(SC(=C1C(=O)OC)N)C

InChIKey

MZBOBUPJGXDOFT-UHFFFAOYSA-N

InChI

InChI=1S/C8H11NO2S/c1-4-5(2)12-7(9)6(4)8(10)11-3/h9H2,1-3H3

Weigh it out

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

Names and synonyms

1 names

Methyl 2-amino-4,5-dimethylthiophene-3-carboxylate

Work with 2-Amino-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester

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

Ethyl 2-amino-4,5-dimethyl3-thenoate4815-24-166 % similar 2-Amino-4,5,6,7-tetrahydro-benzo[B]thiophene-3-carboxylic acid methyl ester108354-78-550 % similar 2-Amino-5,6-dihydro-4H-cyclopenta[B]thiophene-3-carboxylic acid methyl ester184174-80-950 % similar Diethyl 5-amino-3-methylthiophene-2,4-dicarboxylate4815-30-947 % similar Methyl 2-amino-3-thiophenecarboxylate4651-81-441 % similar Methyl 3-amino-2-methylbenzoate18583-89-640 % similar Atraric acid4707-47-540 % similar Ethyl 2-amino-5-methyl-4-phenylthiophene-3-carboxylate4815-37-640 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Ethylbenzenesulfonamide138-38-5 Methyl 3-amino-3-(2-thienyl)propanoate188812-40-0 2-Amino-5-ethyl-3-thiophenecarboxylic acid methyl ester19156-63-9 (βS)-β-Amino-3-thiophenebutanoic acid270262-99-2 Ethyl 2-amino-4-methylthiophene-3-carboxylate43088-42-2 Ethyl 2-amino-5-methylthiophene-3-carboxylate4815-32-1 N-Methyl-p-toluenesulfonamide640-61-9 4-Methyl-5-thiazoleethanol acetate656-53-1

Elsewhere

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