4,6-Dichloro-1H-indole-2-carboxylic acid

C₉H₅Cl₂NO₂CAS 101861-63-6230.04 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₉H₅Cl₂NO₂
Molar mass: 230.04 g/mol
Exact mass: 228.9697 Da
logP: 3.17Crippen estimate
Polar surface area: 53.1 Å²
H-bond donors / acceptors: 2 / 1
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% 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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

101861-63-6

SMILES

C1=C(C=C(C2=C1NC(=C2)C(=O)O)Cl)Cl

InChIKey

DHXISZKSSIWRLH-UHFFFAOYSA-N

InChI

InChI=1S/C9H5Cl2NO2/c10-4-1-6(11)5-3-8(9(13)14)12-7(5)2-4/h1-3,12H,(H,13,14)

Weigh it out

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Work with 4,6-Dichloro-1H-indole-2-carboxylic acid

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

5,7-Dichlorokynurenic acid131123-76-766 % similar 7-Chlorokynurenic acid18000-24-360 % similar 6-Chloro-1H-indole-2-carboxylic acid16732-75-557 % similar Ethyl 4,6-dichloro-1H-indole-2-carboxylate53995-82-757 % similar 5-Chloro-4-fluoro-1H-indole-2-carboxylic acid186446-26-456 % similar 5-Chloro-1H-indole-2-carboxylic acid10517-21-254 % similar 2,4,6-Trichlorobenzoic acid50-43-153 % similar 4-Methyl-1H-indole-2-carboxylic acid18474-57-249 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5,7-Dichloro-1H-indole-2-carboxylic acid4792-71-6

Elsewhere

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