Methyl 3-amino-4,5-dihydro-4-methyl-2-thiophenecarboxylate

C₇H₁₁NO₂SCAS 125089-02-3173.23 g/mol

Open in Covalent MOL file

Alkene Ester Primary amine Sulfide

Properties

Molecular formula: C₇H₁₁NO₂S
Molar mass: 173.23 g/mol
Exact mass: 173.0510 Da
logP: 0.71Crippen estimate
Polar surface area: 52.3 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed66.7% of notifiers
H315 Causes skin irritation33.3% of notifiers
H319 Causes serious eye irritation33.3% of notifiers
H335 May cause respiratory irritation33.3% of notifiers
H341 Suspected of causing genetic defects66.7% of notifiers

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

Precautionary statements

P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

125089-02-3

SMILES

COC(=O)C1=C(N)C(C)CS1

InChIKey

KHUBACFPTYUTGI-UHFFFAOYSA-N

InChI

InChI=1S/C7H11NO2S/c1-4-3-11-6(5(4)8)7(9)10-2/h4H,3,8H2,1-2H3

Weigh it out

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

Names and synonyms

3 names

3-Amino-2-carbomethoxy-4-methyl-4,5-dihydrothiophene
3-Amino-4,5-dihydro-4-methyl-2-Thiophenecarboxylic acid methyl ester
2-Thiophenecarboxylic acid, 3-amino-4,5-dihydro-4-methyl-, methyl ester

Work with Methyl 3-amino-4,5-dihydro-4-methyl-2-thiophenecarboxylate

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

Dimethyl oxalate553-90-235 % similar (±)-Methyl 2-methylbutanoate868-57-533 % similar Methyl (R)-(+)-3-bromo-2-methylpropionate110556-33-733 % similar Methyl (2R)-3-hydroxy-2-methylpropanoate72657-23-933 % similar Methyl (S)-(+)-3-hydroxy-2-methylpropionate80657-57-433 % similar (S)-(-)-3-Bromoisobutyric acid methyl ester98190-85-333 % similar Methyl 2-methylpentanoate2177-77-732 % similar Dimethyl (R)-(+)-methylsuccinate22644-27-532 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Propargylthiomorpholine 1,1-dioxide10442-03-2

Elsewhere

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