Fluoroatorvastatin
Basic information
- CAS
693794-20-6- Standard SMILES
CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O- InChIKey
UNKLVVGSJZVOBR-KAYWLYCHSA-N- Molecular formula
- C33H34F2N2O5
- Average molar mass
- 576.6 g/mol
- Monoisotopic mass
- 576.24357851
Names & identifiers
- Preferred name
- Fluoroatorvastatin
- IUPAC
- (3R,5R)-7-[2,3-bis(4-fluorophenyl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
- English name
- Difluoro Atorvastatin
- Molecular formula
- C33H34F2N2O5
- Molecular weight
- 576.63
Names & synonyms
Fluoroatorvastatin693794-20-6UNII-MOS10V5E5MMOS10V5E5MAtorvastatin calcium trihydrate impurity C [EP](3R,5R)-7-(2,3-Bis(4-fluorophenyl)-5-(1-methylethyl)-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoic acidDTXSID202194701H-Pyrrole-1-heptanoic acid, 2,3-bis(4-fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-4-((phenylamino)carbonyl)-, (betaR,deltaR)ATORVASTATIN CALCIUM TRIHYDRATE IMPURITY C (EP IMPURITY)ATORVASTATIN CALCIUM TRIHYDRATE IMPURITY C [EP IMPURITY]RefChem:140918DTXCID40141961
Show more names
Atorvastatin imp CAtorvastatin Impurity 157Atorvastatin calcium impurity CATORVASTATIN FXA IMPURITY(ATORVASTATION EPOXYDifluoro Atorvastatin DISCONTINUED. Please see D445645.Atorvastatin FXA Impurity(Atorvastation epoxy pyrrolooxazin 6-hydroxy alog)(βR,δR)-2,3-Βis(4-fluorophenyl)-β,δ-dihydroxy-5-(1-Methylethyl)-4-[(phenylaMino)carbonyl]-1H-pyrrole-1-heptanoic Αcid1H-Pyrrole-1-heptanoic acid, 2,3-bis(4-fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-4-[(phenylamino)carbonyl]-, (βR,δR)-
Atorvastatin calcium trihydrate impurity C1H-PYRROLE-1-HEPTANOIC ACID, 2,3-BIS(4-FLUOROPHENYL)-.BETA.,.DELTA.-DIHYDROXY-5-(1-METHYLETHYL)-4-((PHENYLAMINO)CARBONYL)-, (.BETA.R,.DELTA.R)Difluoro AtorvastatinAtorvastatin IMpurity C(3R,5R)-7-[2,3-bis(4-fluorophenyl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid(3R,5R)-7-[2,3-Bis(4-fluorophenyl)-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid(3R,5R)-7-(2,3-bis(4-fluorophenyl)-5-isopropyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoic acid(3R,5R)-7-[2,3-Bis(4-fluorophenyl)-5-isopropyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid
Database identifiers
- CAS
693794-20-6- PubChem CID
- 10076865
- DTXSID
DTXSID20219470- UNII
- MOS10V5E5M
- EC Number
- 823-242-6
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 12
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 855
Physicochemical properties
- Boiling point
- 720.7 · 720.7±60.0 °C(Predicted)
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- pka
- 4.29 · 4.29±0.10(Predicted)
- FDA UNII
- 10 V5E5M · MOS10V5E5M
- Symbol(GHS)
- 8 · GHS08
- Signal word
- Danger
- Hazard statements
- 360 · H360-H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P
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
Danger
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P203, P264+P265, P280, P305+P351+P338, P318, P337+P317, 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 CategoriesEye Irrit. 2B (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS08
- Hazard statements
- H360-H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Applications
UsesAtorvastatin impurity.
Suppliers
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Related reactions
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Compound notes
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