CS-0536334
Tert-butyl (3S,5S)-7-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoate
Manufacturer: ChemScene
CAS Number: 1428118-12-0
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Purity
98%
MDL No
None
Storage
Sealed in dry,2-8℃
Shipping
Room temperature in continental US; may vary elsewhere.
Molecular Formula
C₃₇H₄₃FN₂O₅
Molecular Weight
614.75
Synonyms
Atorvastatin impurity 24/(3S,5S)-Atorvastatin tert-Butyl Ester/(3S,5S)-tert-butyl 7-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoate
SMILES
CC(C)C1=C(C(=C(N1CC[C@@H](C[C@@H](CC(=O)OC(C)(C)C)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4
Tpsa
100.79
Logp
7.5707
H Acceptors
6
H Donors
3
Rotatable Bonds
12
SAFETY INFORMATION
ghsPictogramUrl
https://dev-s3.chemscene.com/web-image/physicalization/health-hazard.svg
Pictograms
Signal Word
Warning
UN Number
N/A
Class
N/A
Packing Group
N/A
Hazard Statements
Precautionary Statements
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Purity: 98%
MDL No: None
Storage: Sealed in dry,2-8℃
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₃₇H₄₃FN₂O₅
Molecular Weight: 614.75
Synonyms: Atorvastatin impurity 24/(3S,5S)-Atorvastatin tert-Butyl Ester/(3S,5S)-tert-butyl 7-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoate
SMILES: CC(C)C1=C(C(=C(N1CC[C@@H](C[C@@H](CC(=O)OC(C)(C)C)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4
Tpsa: 100.79
Logp: 7.5707
H Acceptors: 6
H Donors: 3
Rotatable Bonds: 12
Purity:
98%
MDL No:
None
Storage:
Sealed in dry,2-8℃
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₃₇H₄₃FN₂O₅
Molecular Weight:
614.75
Synonyms:
Atorvastatin impurity 24/(3S,5S)-Atorvastatin tert-Butyl Ester/(3S,5S)-tert-butyl 7-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoate
SMILES:
CC(C)C1=C(C(=C(N1CC[C@@H](C[C@@H](CC(=O)OC(C)(C)C)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4
Tpsa:
100.79
Logp:
7.5707
H Acceptors:
6
H Donors:
3
Rotatable Bonds:
12
Purity: 98%
MDL No: None
Storage: Sealed in dry,2-8℃
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₁₀H₁₆N₂O₃
Molecular Weight: 212.25
Synonyms: 4-(1-hydroxy-1-methylethyl)-2-propylimidazole-5-carboxylic acid
SMILES: CCCC1=NC(=C(N1)C(C)(C)O)C(=O)O
Tpsa: 86.21
Logp: 1.2878
H Acceptors: 3
H Donors: 3
Rotatable Bonds: 4
Purity:
98%
MDL No:
None
Storage:
Sealed in dry,2-8℃
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₁₀H₁₆N₂O₃
Molecular Weight:
212.25
Synonyms:
4-(1-hydroxy-1-methylethyl)-2-propylimidazole-5-carboxylic acid
SMILES:
CCCC1=NC(=C(N1)C(C)(C)O)C(=O)O
Tpsa:
86.21
Logp:
1.2878
H Acceptors:
3
H Donors:
3
Rotatable Bonds:
4
Purity: 98%
MDL No: None
Storage: Sealed in dry,2-8℃
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₁₆H₁₂ClNO
Molecular Weight: 269.73
Synonyms: Parecoxib Sodium-29
SMILES: CC1=C(C(=NO1)C2=CC=CC=C2)C3=CC=C(C=C3)Cl
Tpsa: 26.03
Logp: 4.97042
H Acceptors: 2
H Donors: 0
Rotatable Bonds: 2
Purity:
98%
MDL No:
None
Storage:
Sealed in dry,2-8℃
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₁₆H₁₂ClNO
Molecular Weight:
269.73
Synonyms:
Parecoxib Sodium-29
SMILES:
CC1=C(C(=NO1)C2=CC=CC=C2)C3=CC=C(C=C3)Cl
Tpsa:
26.03
Logp:
4.97042
H Acceptors:
2
H Donors:
0
Rotatable Bonds:
2
Purity: 97%
MDL No: None
Storage: Sealed in dry,2-8℃
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₂₈H₃₆N₄O₂S
Molecular Weight: 492.68
Synonyms: (3aR,4S,7R,7aS)-2-[[(1R,2R)-2-[[4-(1,2-Benzisothiazol-3-yl)-1-piperazinyl]methyl]cyclohexyl]methyl]hexahydro-4,7-methano-1H-isoindole-1,3(2H)-dione
SMILES: O=C1N(C[C@@H]2[C@@H](CN3CCN(C4=NSC5=CC=CC=C45)CC3)CCCC2)C([C@]6([H])[C@@](C7)([H])CC[C@@]7([H])[C@]16[H])=O
Tpsa: N/A
Logp: N/A
H Acceptors: N/A
H Donors: N/A
Rotatable Bonds: N/A
Purity:
97%
MDL No:
None
Storage:
Sealed in dry,2-8℃
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₂₈H₃₆N₄O₂S
Molecular Weight:
492.68
Synonyms:
(3aR,4S,7R,7aS)-2-[[(1R,2R)-2-[[4-(1,2-Benzisothiazol-3-yl)-1-piperazinyl]methyl]cyclohexyl]methyl]hexahydro-4,7-methano-1H-isoindole-1,3(2H)-dione
SMILES:
O=C1N(C[C@@H]2[C@@H](CN3CCN(C4=NSC5=CC=CC=C45)CC3)CCCC2)C([C@]6([H])[C@@](C7)([H])CC[C@@]7([H])[C@]16[H])=O
Tpsa:
N/A
Logp:
N/A
H Acceptors:
N/A
H Donors:
N/A
Rotatable Bonds:
N/A