Basic information
- CAS
1001659-85-3- Standard SMILES
CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1- InChIKey
NPPZOMYSGNZDKY-ROJLCIKYSA-N- Molecular formula
- C40H47FN2O5
- Average molar mass
- 654.8 g/mol
- Monoisotopic mass
- 654.34690082
Names & identifiers
- Preferred name
- Atorvastatin Acetonide tert-Butyl Ester
- IUPAC
- tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
- English name
- Atorvastatin Acetonide tert-Butyl Ester
- Molecular formula
- C40H47FN2O5
- Molecular weight
- 654.81
Names & synonyms
Atorvastatin Acetonide tert-Butyl Ester0PTA8HGH1F1,3-Dioxane-4-acetic acid, 6-[2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-, 1,1-dimethylethyl ester, (4R,6R)-1,3-Dioxane-4-acetic acid, 6-(2-(2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-1H-pyrrol-1-yl)ethyl)-2,2-dimethyl-, 1,1-dimethylethyl ester, (4R,6R)-RefChem:1077337700-258-0125971-95-1tert-Butyl 2-((4R,6R)-6-(2-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)ethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetateMFCD04039904UNII-0PTA8HGH1Ftert-Butyl (4R,6R)-2-[6-[2-[2-(4-Fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetatetert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
Show more names
Atorvastatin EP IMpurity I(4R-cis)-1,1-diMethylethyl-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[(phenylaMino)carbonyl]-1H-pyrro-1-yl]ethyl]-2,2-diMethyl-1,3-dioxane-4-acetate
Properties
Computed structural properties
- XLogP
- 7.8
- Topological polar surface area
- 78.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 12
- Heavy atoms
- 48
- Formal charge
- 0
- Complexity
- 1,040
Physicochemical properties
- Melting point
- 144 · 144-148 °C(lit.)
- alpha
- 6.5 · 6.5 º (c=1, chloroform)
- Boiling point
- 678 · 678.0±55.0 °C(Predicted)
- Density
- 1.14 · 1.14±0.1 g/cm3(Predicted)
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- pka
- 13.57 · 13.57±0.70(Predicted)
- form
- Solid
- color
- White
- optical activity
- 20 · [α]20/D +6.5°, c = 1 in chloroform
- InChIKey
- NPPZOMYSGNZDKY-ROJLCIKYSA-N
- SMILES
- O1[C@H](CCN2C(C(C)C)=C(C(NC3=CC=CC=C3)=O)C(C3=CC=CC=C3)=C2C2=CC=C(F)C=C2)C[C@H](CC(OC(C)(C)C)=O)OC1(C)C
- CAS DataBase Reference
- 125971 · 125971-95-1(CAS DataBase Reference)
- FDA UNII
- 0 PTA8HGH1F · 0PTA8HGH1F
- UNSPSC Code
- 41116107 · 41116107
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
This chemical does not meet GHS hazard criteria for 87.5% (7 of 8) of all reports.
Warning
H302 (12.5%): 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 8 reports by companies from 4 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationStatus: Active Update: 29-09-2010 https://echa.europa.eu/registration-dossier/-/registered-dossier/1675
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- ridadr
- UN 2811 6.1 / PGII
- hs_code
- 29349990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
- P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Chemistry & industry
Applications
UsesAtorvastatin Acetonide tert-Butyl Ester (Atorvastatin EP Impurity I) is an Atorvastatin intermediate.
Upstream & downstream products
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
江苏万年长药业有限公司13404202780
济南百隆化学有限公司[email protected] · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [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]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
Related reactions
11 records
Compound notes
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