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Atorvastatin lactone

Atorvastatin lactone structure

CAS No:
125995-03-1
Formula:
C33H33FN2O4
Chemical Name:
Atorvastatin lactone
Synonyms:
1H-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)-;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;Atorvastatin lactone;Atorvastatin δ-lactone;5-(4-Fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxotetrahydropyran-2-yl]ethyl]-2-isopropyl-4-phenyl-1H-pyrrole-3-carboxylic acid phenylamide;142062-65-5
Categories:
Active Pharmaceutical Ingredients > Antineoplastic Agents

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Description

Slightly Yellow Solid

Atorvastatin lactone Basic Attributes

Molecular Weight：

540.63

Exact Mass：

540.62

EC Number：

418-950-3

UNII：

7876IL7J2N

DSSTox ID：

DTXSID90155033

HScode：

2934999090

Characteristics

PSA：

80.6

XLogP3：

5.7

Appearance：

slightly yellow solid

Density：

1.24±0.1 g/cm3(Predicted)

Melting Point：

160-162 °C @ Solvent: Ethyl acetate

Boiling Point：

674.8±55.0 °C(Predicted)

Flash Point：

361.9±31.5 °C

Refractive Index：

1.617

Storage Conditions：

-20°C Freezer, Under Inert Atmosphere

Vapor Pressure：

3.92E-19mmHg at 25°C

Specific rotation：

D +26.05° (c = 1 in chloroform)

Safety Information

Transport codes：

UN 2811 6.1 / PGII

Precautionary statement(s)：

P273, P501

Hazard Statements：

H413

GHS Classification：

H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]|P273, and P501|Aggregated GHS information provided by 29 companies from 1 notifications to the ECHA C&L Inventory.| |Warning|H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P273, P301+P312, P330, and P501|Aggregated GHS information provided by 2 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Atorvastatin lactone Use and Manufacturing

Atorvastatin intermediate as inhibitor of MAP kinase and/or HMG-CoA reductase for the treatment of inflammation

Computed Properties

Molecular Weight:540.6
XLogP3:5.7
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:8
Exact Mass:540.24243570
Monoisotopic Mass:540.24243570
Topological Polar Surface Area:80.6
Heavy Atom Count:40
Complexity:834
Defined Atom Stereocenter Count:2
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Atorvastatin Impurity H

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