3-Amino-5-methyl-thiophene-2-carboxylic acid methyl ester

C₇H₉NO₂SCAS 76575-71-8171.21 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
logP: 1.43Crippen estimate
Polar surface area: 52.3 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed33.3% of notifiers
H312 Harmful in contact with skin33.3% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled33.3% 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

76575-71-8

SMILES

CC1=CC(=C(S1)C(=O)OC)N

InChIKey

FVKMOPIFLCMZMI-UHFFFAOYSA-N

InChI

InChI=1S/C7H9NO2S/c1-4-3-5(8)6(11-4)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

1 names

Methyl 3-amino-5-methylthiophene-2-carboxylate

Work with 3-Amino-5-methyl-thiophene-2-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

Methyl 3-amino-5-tert-butylthiophene-2-carboxylate175137-03-862 % similar Methyl 3-amino-5-phenylthiophene-2-carboxylate100063-22-759 % similar Methyl 3-amino-5-(4-fluorophenyl)thiophene-2-carboxylate175137-08-355 % similar Methyl 3-amino-5-(4-chlorophenyl)thiophene-2-carboxylate91076-93-655 % similar Methyl 3-aminothiophene-2-carboxylate22288-78-454 % similar Dimethyl 3-aminoterephthalate5372-81-649 % similar Dimethyl 4-aminothiophene-2,3-dicarboxylate hydrochloride121071-71-448 % similar Methyl anthranilate134-20-347 % 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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