Canagliflozin

C₂₄H₂₅FO₅SCAS 928672-86-0444.52 g/mol

Open in Covalent MOL file

Alcohol Aryl halide Ether

Properties

Molecular formula: C₂₄H₂₅FO₅S
Molar mass: 444.52 g/mol
Exact mass: 444.1407 Da
logP: 2.97Crippen estimate
Polar surface area: 90.2 Å²
H-bond donors / acceptors: 4 / 6
Rotatable bonds: 5
Stereocentres: S, R, R, S, Rin SMILES atom order

Hazards

Danger

H302 Harmful if swallowed66.7% of notifiers
H318 Causes serious eye damage16.7% of notifiers
H319 Causes serious eye irritation50% of notifiers
H361 Suspected of damaging fertility or the unborn child66.7% of notifiers
H361d Suspected of damaging the unborn child16.7% of notifiers
H362 May cause harm to breast-fed children33.3% of notifiers
H411 Toxic to aquatic life with long lasting effects83.3% of notifiers

Aggregated from 6 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, P305+P351+P338, P305+P354+P338, P317, P318, P330, P337+P317, P391, P405, P501

Identifiers

CAS number

928672-86-0

SMILES

CC1=C(C=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F

InChIKey

XTNGUQKDFGDXSJ-ZXGKGEBGSA-N

InChI

InChI=1S/C24H25FO5S/c1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14/h2-10,19,21-24,26-29H,11-12H2,1H3/t19-,21-,22+,23-,24+/m1/s1

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Names and synonyms

1 names

Canagliflozin hemihydrate

Work with Canagliflozin

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Canagliflozin842133-18-0

Similar compounds

(2S,3R,4S,5S,6R)-2-(3-((5-(4-Fluorophenyl)thiophen-2-yl)methyl)-4-methylphenyl)-tetrahydro-6-(hydroxymethyl)-2-methoxy-2H-pyran-3,4,5-triol1358581-37-961 % similar (1S)-1,5-Anhydro-1-C-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methylphenyl]-D-glucitol 2,3,4,6-tetraacetate866607-35-456 % similar 2-(4-Fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene898566-17-153 % similar 2-(5-Bromo-2-methylbenzyl)-5-(4-fluorophenyl)thiophene1030825-20-752 % similar Ipragliflozin761423-87-450 % similar Dapagliflozin461432-26-841 % similar Empagliflozin864070-44-037 % similar (1S)-1,5-Anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-D-glucitol (S)-propane-1,2-diol (1:1) monohydrate960404-48-236 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook