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Etodolac(CAS No. 41340-25-4)

Etodolac C17H21NO3 (cas 41340-25-4) Molecular Structure

41340-25-4 Structure

Identification and Related Records

【Name】
Etodolac
【Iupac name】
2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
【CAS Registry number】
41340-25-4
【Synonyms】
1,8-DIETHYL-1,3,4,9-TETRAHYDROPYRANO[3,4-B]INDOLE-1-ACETIC ACID
【EINECS(EC#)】
安全数据
【Molecular Formula】
C17H21NO3 (Products with the same molecular formula)
【Molecular Weight】
287.36
【Inchi】
InChI=1/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
【Canonical SMILES】
CCC1=CC=CC2=C1NC3=C2CCOC3(CC)CC(=O)O
【MOL File】
41340-25-4.mol

Chemical and Physical Properties

【Appearance】
crystalline solid
【Density】
1.193 g/cm3
【Melting Point】
145-148 °C
【Boiling Point】
507.9 °C at 760 mmHg
【Flash Point】
260.9 °C
【Solubilities】
Slightly soluble
【Stability】
Stable at normal temperatures and pressures.
【Storage temp】
2-8°C
【Computed Properties】
Molecular Weight:287.35354 [g/mol]
Molecular Formula:C17H21NO3
XLogP3-AA:2.8
H-Bond Donor:2
H-Bond Acceptor:3
Rotatable Bond Count:4
Exact Mass:287.152144
MonoIsotopic Mass:287.152144
Topological Polar Surface Area:62.3
Heavy Atom Count:21
Formal Charge:0
Complexity:400
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Donor Count:1
Feature 3D Anion Count:1
Feature 3D Cation Count:1
Feature 3D Hydrophobe Count:2
Feature 3D Ring Count:3
Effective Rotor Count:4.8
Conformer Sampling RMSD:0.8
CID Conformer Count:10

Safety and Handling

【Hazard Codes】
T:Toxic
【Risk Statements】
R23/24/25;R40
【Safety Statements 】
S22;S36;S45
【HazardClass】
6.1(b)
【Safety】

Hazard Codes:?ToxicT,?IrritantXi
Risk Statements: 23/24/25-40-36-25-36/37/38?
R23/24/25: Toxic by inhalation, in contact with skin and if swallowed.?
R40: Limited evidence of a carcinogenic effect.?
R36: Irritating to eyes.?
R25: Toxic if swallowed.?
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 22-36-45-26-36/37?
S22: Do not breathe dust.?
S36: Wear suitable protective clothing.
S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36/37: Wear suitable protective clothing and gloves.
RIDADR: 3249
WGK Germany: 3
RTECS: UQ0360000
HazardClass: 6.1(b)
PackingGroup: III

【PackingGroup 】
III
【Transport】
small
【Specification】

?Etodolac (CAS NO.41340-25-4) is also named as (+-)-1,8-Diethyl-1,3,4,9-tetrahydropyrano(3,4-b)indole-1-acetic acid ; 1,3,4,9-Tetrahydro-1,8-diethylpyrano(3,4-b)indole-1-acetic acid ; 1,8-Diethyl-1,3,4,9-tetrahydropyrano(3,4-b)indole-1-acetic acid ; AY 24236 ; CCRIS 3923 ; Etodolaco ; Etodolaco [INN-Spanish] ; Etodolacum ; Etodolacum [INN-Latin] ; Etodolic acid ; Lodine ; Lodine XL ; NSC 282126 ; Pyrano(3,4-b)indole-1-acetic acid, 1,8-diethyl-1,3,4,9-tetrahydro-(+-)- ; UNII-2M36281008 ; Ultradol .?Etodolac (CAS NO.41340-25-4) is crystalline solid.?Etodolac belongs to a class of drugs called nonsteroidal anti-inflammatory drugs (NSAIDs).

Use and Manufacturing

【Usage】

Etodolac is a non-steroidal anti-inflammatory drug (NSAID). Product Data Sheet

Biomedical Effects and Toxicity

【Biological Activity】
Non-steroidal anti-inflammatory drug (NSAID) that selectively inhibits cyclooxygenase-2 (COX-2) (IC 50 values are 53 and >100 μ M for COX-2 and COX-1 respectively). Displays anti-inflammatory effects in both adjuvant arthritic and normal rats.
【Pharmacological Action】
- A subclass of cyclooxygenase inhibitors with specificity for CYCLOOXYGENASE-2.

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