Dapagliflozin Impurity D
Basic information
- CAS
1373321-04-0- Standard SMILES
CCOc1ccc(Cc2cc([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1- InChIKey
JVHXJTBJCFBINQ-FAJUISQANA-N- Molecular formula
- C21H25ClO6
- Average molar mass
- 408.9 g/mol
- Monoisotopic mass
- 408.1339662
Names & identifiers
- Preferred name
- Dapagliflozin Impurity D
- IUPAC
- (2R,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
- English name
- D-Glucitol, 1,5-anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-, (1R)-
- Molecular formula
- C21H25ClO6
- Molecular weight
- 408.87
Names & synonyms
1373321-04-0RefChem:585176959-392-5Dapagliflozin Impurity D1R-Dapagliflozin(2R,3R,4R,5S,6R)-2-(4-chloro-3-(4-ethoxybenzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol(2R,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triolDapagliflozin Impurity 6Dapagliflozin alfa-isomer;(2R,3R,4R,5S,6R)-2-(4-chloro-3-(4-ethoxybenzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol(2R,3R,4R,5S,6R)-2-[4-Chloro-3-(4-ethoxybenzyl)phenyl]-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triolDapagliflozin |A-isomerDapagliflozin, (1R)-
Show more names
Dapagliflozin Impurity 77Dapagliflozin-1Dapagliflozin α IsomeDapagliflozin α-SiomerDapagliflozin α-IsomerDapagliflozin alpha-IsomerDapagliflozin alpha isomerIAlpha-Isomer of DapagliflozinDapagliflozin Alpha isomer(Crude)
V2NT58LK94SCHEMBL18214900MFCD26142504SY253747H54835D-Glucitol, 1,5-anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-, (1R)-
Database identifiers
- CAS
1373321-04-0- PubChem CID
- 73014129
- UNII
- V2NT58LK94
- EC Number
- 959-392-5
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 99.4 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 472
Physicochemical properties
- Boiling point
- 609 · 609.0±55.0 °C(Predicted)
- Density
- 1.349 · 1.349±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
- solubility
- DMSO (Sparingly), Methanol (Slightly, Sonicated)
- form
- Solid
- pka
- 13.23 · 13.23±0.70(Predicted)
- color
- White to Off-White
- Stability
- Hygroscopic
- InChIKey
- JVHXJTBJCFBINQ-FAJUISQANA-N
- SMILES
- O[C@@H]1[C@H]([C@H](O)[C@@H](CO)O[C@@H]1C1C=CC(Cl)=C(CC2C=CC(OCC)=CC=2)C=1)O |&1:1,2,3,5,9,r|
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
Uses1R-Dapagliflozin is an isomer of Dapagliflozin (D185370), which is a sodium-glucose transporter 2 inhibitor.
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Compound notes
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