NCS-382 SODIUM MONOHYDRATE

Details

Stereochemistry	RACEMIC
Molecular Formula	C13H13O3.Na.H2O
Molecular Weight	258.2456
Optical Activity	( + / - )
Defined Stereocenters	0 / 1
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

O.[Na+].OC1C2=CC=CC=C2CCC\C1=C/C([O-])=O

InChI

InChIKey=FCHWTCFJPQOCCJ-PIHABLKOSA-M

InChI=1S/C13H14O3.Na.H2O/c14-12(15)8-10-6-3-5-9-4-1-2-7-11(9)13(10)16;;/h1-2,4,7-8,13,16H,3,5-6H2,(H,14,15);;1H2/q;+1;/p-1/b10-8+;;

HIDE SMILES / InChI

Molecular Formula	Na
Molecular Weight	22.9898
Charge	1
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	HO
Molecular Weight	17.0073
Charge	-1
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	C13H14O3
Molecular Weight	218.2485
Charge	0
Count

Stereochemistry	RACEMIC
Additional Stereochemistry	No
Defined Stereocenters	0 / 1
E/Z Centers	1
Optical Activity	( + / - )

Approval Year

Targets

Primary Target	Pharmacology	Condition	Potency
Gamma-hydroxybutyrate receptor 3 Target ID: CHEMBL3558 Sources: https://www.ncbi.nlm.nih.gov/pubmed/18945616	Antagonist 2778		0.5 µM [IC50]

Substance Class	Chemical Created by `admin` on `Sat Dec 16 10:41:27 GMT 2023` Edited by `admin` on `Sat Dec 16 10:41:27 GMT 2023`
Record UNII	C6RQE9ZVT9
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

NCS-382 SODIUM MONOHYDRATE

Common Name

English

ACETIC ACID, 2-(5,7,8,9-TETRAHYDRO-5-HYDROXY-6H-BENZOCYCLOHEPTEN-6-YLIDENE)-, SODIUM SALT, HYDRATE (1:1:1), (2E)-

Systematic Name

English

SODIUM (2E)-2-(9-HYDROXY-5,6,7,9-TETRAHYDROBENZO(7)ANNULEN-8-YLIDENE)ACETATE HYDRATE

Systematic Name

English

Code System Code Type Description

PUBCHEM

23702960

Created by admin on Sat Dec 16 10:41:27 GMT 2023 , Edited by admin on Sat Dec 16 10:41:27 GMT 2023

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CAS

1049743-38-5

Created by admin on Sat Dec 16 10:41:27 GMT 2023 , Edited by admin on Sat Dec 16 10:41:27 GMT 2023

PRIMARY

FDA UNII

C6RQE9ZVT9

Created by admin on Sat Dec 16 10:41:27 GMT 2023 , Edited by admin on Sat Dec 16 10:41:27 GMT 2023

PRIMARY

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