Naproxen glucuronide, (S)-
Basic information
- CAS
41945-43-1- Standard SMILES
COc1ccc2cc([C@H](C)C(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc2c1- InChIKey
XRHIELLXTVJOKM-ODXKUVGNSA-N- Molecular formula
- C20H22O9
- Average molar mass
- 406.4 g/mol
- Monoisotopic mass
- 406.12638228
Overview
structure in first source
Names & identifiers
- Preferred name
- Naproxen glucuronide, (S)-
- IUPAC
- (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyoxane-2-carboxylic acid
- English name
- naproxen glucuronide
- Molecular formula
- C20H22O9
- Molecular weight
- 406.38
Names & synonyms
Naproxen Glucuronide41945-43-1L2P2M6J3PHNaproxen glucuronide, (S)-RefChem:164786(S)-NAPROXEN ACYL-B-D-GLUCURONIDE(S)-Naproxen-beta-D-glucuronide(S)-Naproxen Acyl-beta-D-glucuronideCHEMBL3526991(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyoxane-2-carboxylic acid(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(((S)-2-(6-methoxynaphthalen-2-yl)propanoyl)oxy)tetrahydro-2H-pyran-2-carboxylic acid(S)-Naproxen Glucuronide
Show more names
Afobazole Impurity 8Naproxen Acyl--D-glucuronideNaproxen-acyl-beta-D-glucuronideS-naproxen β-1-O-acyl glucuronide(S)-Naproxen Acyl-β-D-glucuronideNaproxen-acyl-beta-D-glucuronide min. 98%1-[(αS)-6-Methoxy-α-Methyl-2-naphthaleneacetate]
1-[(aS)-6-Methoxy-a-methyl-2-naphthaleneacetate] ss-D-Glucopyranuronic Acid; (S)-Naproxen Glucuronide; Naproxen Glucuronide1-[(a-S)-6-Methoxy-a-methyl-2-naphthaleneacetate]orb1740213DTXSID40962092(S)-Naproxen Acyl-?-D-glucuronideBDBM50088515MFCD00869959HY-W121901
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 143 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 6
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 597
Physicochemical properties
- Melting point
- 80 · 80-82°C
- Boiling point
- 642.5 · 642.5±55.0 °C(Predicted)
- Density
- 1.48 · 1.48±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer, Under Inert Atmosphere
- solubility
- DMSO (Slightly), Methanol (Slightly, Heated)
- pka
- 2.67 · 2.67±0.70(Predicted)
- color
- White to Brown
- BRN
- 8167705 · 8167705
- Stability
- Hygroscopic
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H332
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
- WGK Germany
- 3 · 3
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]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- hs_code
- 2932990090
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Hazard statements
- H302-H312-H332
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501
Chemistry & industry
Applications
UsesA metabolite of Naproxen.
Suppliers
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Related reactions
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Compound notes
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