2-Amino-4-(4-bromophenyl)thiophene-3-carboxylic acid ethyl ester

C₁₃H₁₂BrNO₂SCAS 306934-99-6326.21 g/mol

Open in Covalent MOL file

Aryl halide Ester Primary amine

Properties

Molecular formula: C₁₃H₁₂BrNO₂S
Molar mass: 326.21 g/mol
Exact mass: 324.9772 Da
logP: 3.94Crippen estimate
Polar surface area: 52.3 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers
H413 May cause long lasting harmful effects to aquatic life97.5% of notifiers

Aggregated from 40 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

306934-99-6

SMILES

CCOC(=O)c1c(-c2ccc(Br)cc2)csc1N

InChIKey

SEWFWRCESBYGFS-UHFFFAOYSA-N

InChI

InChI=1S/C13H12BrNO2S/c1-2-17-13(16)11-10(7-18-12(11)15)8-3-5-9(14)6-4-8/h3-7H,2,15H2,1H3

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Names and synonyms

2 names

3-Thiophenecarboxylic acid, 2-amino-4-(4-bromophenyl)-, ethyl ester
Ethyl 2-amino-4-(4-bromophenyl)thiophene-3-carboxylate

Work with 2-Amino-4-(4-bromophenyl)thiophene-3-carboxylic acid ethyl 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-phenylthiophene-3-carboxylate4815-36-575 % similar Ethyl 2-amino-4-(4-fluorophenyl)thiophene-3-carboxylate35978-33-774 % similar Ethyl 2-amino-4-(4-chlorophenyl)thiophene-3-carboxylate65234-09-574 % similar Ethyl 2-amino-4-(4-methoxyphenyl)thiophene-3-carboxylate15854-11-272 % similar Ethyl 2-amino-4-methylthiophene-3-carboxylate43088-42-257 % similar Ethyl 4-bromobenzoate5798-75-452 % similar Ethyl 2-aminothiophene-3-carboxylate31891-06-246 % similar Ethyl 2-amino-5-methyl-4-phenylthiophene-3-carboxylate4815-37-645 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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