Mecarbinate

C₁₃H₁₅NO₃CAS 15574-49-9233.27 g/mol

Open in Covalent MOL file

Ester Phenol

Properties

Molecular formula: C₁₃H₁₅NO₃
Molar mass: 233.27 g/mol
Exact mass: 233.1052 Da
Melting point: 207–208 °C
logP: 2.37Crippen estimate
Polar surface area: 51.5 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed33.3% of notifiers
H315 Causes skin irritation16.7% of notifiers
H319 Causes serious eye irritation16.7% of notifiers
H335 May cause respiratory irritation16.7% of notifiers
H400 Very toxic to aquatic life16.7% of notifiers
H410 Very toxic to aquatic life with long lasting effects16.7% of notifiers
H412 Harmful to aquatic life with long lasting effects16.7% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

15574-49-9

SMILES

CCOC(=O)c1c(C)n(C)c2ccc(O)cc12

InChIKey

YTBNTDMBGXAOCG-UHFFFAOYSA-N

InChI

InChI=1S/C13H15NO3/c1-4-17-13(16)12-8(2)14(3)11-6-5-9(15)7-10(11)12/h5-7,15H,4H2,1-3H3

Weigh it out

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

Names and synonyms

11 names

1H-Indole-3-carboxylic acid, 5-hydroxy-1,2-dimethyl-, ethyl ester
Indole-3-carboxylic acid, 5-hydroxy-1,2-dimethyl-, ethyl ester
Ethyl 5-hydroxy-1,2-dimethylindole-3-carboxylate
Dimecarbine
1,2-Dimethyl-3-carbethoxy-5-hydroxyindole
Ba 2676
Dimecarbin
3-(Ethoxycarbonyl)-5-hydroxy-1,2-dimethylindole
Ethyl 5-hydroxy-1,2-dimethyl-1H-indole-3-carboxylate
Dimekarbin
1,2-Dimethyl-3-carbethoxy-5-oxyindole

Work with Mecarbinate

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 5-(acetyloxy)-1,2-dimethyl-1H-indole-3-carboxylate40945-79-765 % similar Ethylparaben120-47-848 % similar Ethyl 5-hydroxy-1H-indole-2-carboxylate24985-85-147 % similar Ethyl orsellinate2524-37-047 % similar Ethyl 3-hydroxybenzoate7781-98-847 % similar Ethyl 2-hydroxy-6-methylbenzoate6555-40-442 % similar Ethyl 2,4-dihydroxy-6-methyl-3-pyridinecarboxylate70254-52-342 % similar Ethyl 6-bromo-5-hydroxy-1-methyl-2-[(phenylthio)methyl]-1H-indole-3-carboxylate131707-24-942 % similar

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

Same formula

(4S)-(+)-4-Benzyl-3-propionyl-2-oxazolidinone101711-78-8 (R)-(-)-4-Benzyl-3-propionyl-2-oxazolidinone131685-53-5 3-(Cyclopentyloxy)-4-methoxyphenyl isocyanate185300-51-0 Benzyl 4-oxo-1-piperidinecarboxylate19099-93-5 3-Formyl-pyrrolidine-1-carboxylicacidbenzylester276872-86-7 N-Boc-5-hydroxyindole434958-85-7 Methyl 1-benzyl-5-oxo-3-pyrrolidinecarboxylate51535-00-3 1-Benzoylpiperidine-4-carboxylic acid5274-99-7

Elsewhere

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