Methyl 5-amino-1-benzothiophene-2-carboxylate

C₁₀H₉NO₂SCAS 20699-85-8207.25 g/mol

Open in Covalent MOL file

Ester Primary amine

Properties

Molecular formula: C₁₀H₉NO₂S
Molar mass: 207.25 g/mol
Exact mass: 207.0354 Da
logP: 2.27Crippen 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 skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 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

20699-85-8

SMILES

COC(=O)C1=CC2=C(S1)C=CC(=C2)N

InChIKey

SIMBULBEQVHFPK-UHFFFAOYSA-N

InChI

InChI=1S/C10H9NO2S/c1-13-10(12)9-5-6-4-7(11)2-3-8(6)14-9/h2-5H,11H2,1H3

Weigh it out

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

Work with Methyl 5-amino-1-benzothiophene-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 5-bromobenzo[b]thiophene-2-carboxylate7312-11-066 % similar Methyl benzo(b)thiophene-2-carboxylate22913-24-264 % similar Methyl 4-aminobenzoate619-45-449 % similar Methyl 4-amino-2-methoxybenzoate27492-84-848 % similar Methyl 4-amino-2-hydroxybenzoate4136-97-448 % similar Methyl-5-amino-2-chlorobenzoate42122-75-848 % similar Methyl 5-amino-2-hydroxybenzoate42753-75-348 % similar Methyl 4-amino-2-chlorobenzoate46004-37-948 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Ethyl 4-isothiocyanatobenzoate1205-06-7 Naphthalene-2-sulfonamide1576-47-2 1-(Phenylsulfonyl)-1H-pyrrole16851-82-4

Elsewhere

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