Basic information
- CAS
125995-03-1- Standard SMILES
CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1- InChIKey
OUCSEDFVYPBLLF-KAYWLYCHSA-N- Molecular formula
- C33H33FN2O4
- Average molar mass
- 540.6 g/mol
- Monoisotopic mass
- 540.24243576
Overview
Atorvastatin lactone is a member of pyrroles.
Names & identifiers
- Preferred name
- Atorvastatin lactone
- IUPAC
- 5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
- English name
- Atorvastatin lactone
- Molecular formula
- C33H33FN2O4
- Molecular weight
- 540.62
Names & synonyms
Atorvastatin lactone125995-03-1Atorvastatin delta-LactoneUNII-7876IL7J2N7876IL7J2N1H-Pyrrole-3-carboxamide, 5-(4-fluorophenyl)-2-(1-methylethyl)-N,4-diphenyl-1-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-DTXSID901550331H-Pyrrole-3-carboxamide, 5-(4-fluorophenyl)-2-(1-methylethyl)-N,4-diphenyl-1-(2-((2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl)-1H-PYRROLE-3-CARBOXAMIDE, 5-(4-FLUOROPHENYL)-2-(1-METHYLETHYL)-N,4-DIPHENYL-1-(2-(TETRAHYDRO-4-HYDROXY-6-OXO-2H-PYRAN-2-YL)ETHYL)-, (2R-TRANS)-1H-Pyrrole-3-carboxamide, 5-(4-fluorophenyl)-2-(1-methylethyl)-N,4-diphenyl-1-[2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl]-, (2R-trans)-5-(4-FLUOROPHENYL)-1-(2-((2R,4R)-4-HYDROXY-6-OXOTETRAHYDROPYRAN-2-YL)ETHYL)-2-ISOPROPYL-4-PHENYL-1H-PYRROLE-3-CARBOXYLIC ACID PHENYLAMIDE5-(4-fluorophenyl)-1-[2-[(2r,4r)-4-hydroxy-6-oxotetrahydropyran-2-yl]ethyl]-2-isopropyl-4-phenyl-1h-pyrrole-3-carboxylic acid phenylamide
Show more names
Atorvastatin EP IMpurity HPD-130694Atorvastatin USP RC H
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 80.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 834
Experimental & physicochemical properties
DrugsPharmaceuticals -> Metabolite of Atorvastatin
Physicochemical properties
- Melting point
- 103 · 103-106°C
- alpha
- 26.05 ° · D +26.05° (c = 1 in chloroform)
- Boiling point
- 674.8 · 674.8±55.0 °C(Predicted)
- Density
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- storage temp.
- 2 · Sealed in dry,2-8°C
- solubility
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- pka
- 13.39 · 13.39±0.40(Predicted)
- form
- Solid
- color
- White to Light Yellow
- optical activity
- Consistent with structure
- Merck
- 14 · 14,864
- Major Application
- pharmaceutical (small molecule)
- InChIKey
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
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 29 reports by companies from 1 notifications to the ECHA C&L Inventory.
Warning
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P301+P317, P330, and P501 (click each P-code to see the statement)
Hazard information
Regulatory InformationStatus: Active Update: 15-12-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/9836
Hazard Classes and Categories
Aquatic Chronic 4 (100%)
Aquatic Chronic 4 (50%)
Safety data
- wgk
- WGK 3
- hs_code
- 2933.99.7500
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Inactive
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesAtorvastatin intermediate as inhibitor of MAP kinase and/or HMG-CoA reductase for the treatment of inflammation
UsesAtorvastatin Lactone (Atorvastatin EP Impurity H) is an intermediate of Atorvastatin, a inhibitor of MAP kinase and/or HMG-CoA reductase for the treatment of inflammation.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
天津始加生物医药科技有限公司15022261580 · [email protected]
上海策嵘生物科技有限公司[email protected]
济南百隆化学有限公司[email protected] · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
湖北科乐精细化工有限公司027-59101668 19945030958 · [email protected]
Related reactions
43 records
Compound notes
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