(R)-1,8-Diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indole-1-acetic Acid - CAS 87226-41-3

Name: (R)-1,8-Diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indole-1-acetic Acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB038341
Product Name:	(R)-1,8-Diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indole-1-acetic Acid
CAS:	87226-41-3
Synonyms:	2-[(1R)-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid; 2-[(1R)-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
Application:	The R-enantiomer of Etodolac (E933090). Anti-inflammatory; analgesic.

Technical Data

IUPAC Name:	2-[(1R)-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
Description:	An isomer of Etodolac. Etodolac is a non-steroidal anti-inflammatory drug (NSAID) that selectively inhibits cyclooxygenase-2.
Molecular Weight:	287.35
Molecular Formula:	C17H21NO3
Canonical SMILES:	CCC1=CC=CC2=C1NC3=C2CCOC3(CC)CC(=O)O
InChI:	InChI=1S/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)/t17-/m1/s1
InChI Key:	NNYBQONXHNTVIJ-QGZVFWFLSA-N
Boiling Point:	452.6 °C at 760 mmHg
Purity:	> 95 %
Density:	1.165 g/cm³
Appearance:	White solid
LogP:	3.38300

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PMID	Publication Date	Title	Journal
21532152	20110101	The enantiomers of etodolac, a racemic anti-inflammatory agent, play different roles in efficacy and gastrointestinal safety	Biological & pharmaceutical bulletin
21042743	20101201	R-etodolac induces E-cadherin and suppresses colitis-related mouse colon tumorigenesis	Oncology reports
19365815	20091201	Crystal and molecular structure of beta-cyclodextrins functionalized with the anti-inflammatory drug Etodolac	Biopolymers
19898806	20091001	Preparative resolution of etodolac enantiomers by preferential crystallization method	Archives of pharmacal research
18806967	20080901	Determination of enantiomeric impurity of etodolac by capillary electrophoresis using (2-hydroxypropyl)-beta-cyclodextrin	Archives of pharmacal research

Complexity:	400
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Exact Mass:	287.15214353
Formal Charge:	0
Heavy Atom Count:	21
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	287.15214353
Rotatable Bond Count:	4
Topological Polar Surface Area:	62.3
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.8