Dapagliflozin

C₂₁H₂₅ClO₆CAS 461432-26-8408.88 g/mol

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Alcohol Aryl halide Ether

Properties

Molecular formula: C₂₁H₂₅ClO₆
Molar mass: 408.88 g/mol
Exact mass: 408.1340 Da
logP: 1.84Crippen estimate
Polar surface area: 99.4 Å²
H-bond donors / acceptors: 4 / 6
Rotatable bonds: 6
Stereocentres: S, R, S, R, Rin SMILES atom order

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation10% of notifiers
H318 Causes serious eye damage20% of notifiers
H319 Causes serious eye irritation30% of notifiers
H361 Suspected of damaging fertility or the unborn child10% of notifiers
H362 May cause harm to breast-fed children10% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure50% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure30% of notifiers
H411 Toxic to aquatic life with long lasting effects20% of notifiers
H413 May cause long lasting harmful effects to aquatic life20% of notifiers

Aggregated from 10 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P263, P264, P264+P265, P270, P273, P280, P301+P317, P302+P352, P305+P351+P338, P305+P354+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P405, P501

Identifiers

CAS number

461432-26-8

SMILES

CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1

InChIKey

JVHXJTBJCFBINQ-ADAARDCZSA-N

InChI

InChI=1S/C21H25ClO6/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21/h3-8,10,17-21,23-26H,2,9,11H2,1H3/t17-,18-,19+,20-,21+/m1/s1

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Names and synonyms

5 names

D-Glucitol, 1,5-anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-, (1S)-
(1S)-1,5-Anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-D-glucitol
BMS 512148
(2S,3R,4R,5S,6R)-2-[4-Chloro-3-(4-ethoxybenzyl)phenyl]-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
(2S,3R,4R,5S,6R)-2-(4-Chloro-3-(4-ethoxybenzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol

Work with Dapagliflozin

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

(1S)-1,5-Anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-D-glucitol (S)-propane-1,2-diol (1:1) monohydrate960404-48-285 % similar Sotagliflozin1018899-04-173 % similar Empagliflozin864070-44-070 % similar (2S,3R,4S,5S,6R)-2-(4-Chloro-3-(4-ethoxybenzyl)phenyl)-6-(hydroxymethyl)-2-methoxytetrahydro-2H-pyran-3,4,5-triol714269-57-558 % similar (2R,3R,4R,5S,6S)-2-(Acetoxymethyl)-6-[4-chloro-3-(4-ethoxybenzyl)phenyl]tetrahydro-2H-pyran-3,4,5-triyl triacetate461432-25-753 % similar 4-Bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene461432-23-551 % similar 4-Iodo-1-chloro-2-(4-ethoxybenzyl)benzene1103738-29-950 % similar Ertugliflozin1210344-57-249 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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