8-CHLOROCAFFEINE

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National Institutes of Health Divider Arrow

NCATS

Details

Stereochemistry	ACHIRAL
Molecular Formula	C8H9ClN4O2
Molecular Weight	228.636
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 8-CHLOROCAFFEINE

Structure Search

SMILES

CN1C(Cl)=NC2=C1C(=O)N(C)C(=O)N2C

InChI

InChIKey=HGKPGBJNNATDRR-UHFFFAOYSA-N

InChI=1S/C8H9ClN4O2/c1-11-4-5(10-7(11)9)12(2)8(15)13(3)6(4)14/h1-3H3

HIDE SMILES / InChI

Molecular Formula	C8H9ClN4O2
Molecular Weight	228.636
Charge	0
Count

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

Approval Year

PubMed

PubMed

Title	Date	PubMed
Selective cytotoxicity of pancratistatin-related natural Amaryllidaceae alkaloids: evaluation of the activity of two new compounds.	2007 Jun 5	17550595

Substance Class	Chemical Created by `admin` on `Sat Dec 16 05:39:29 UTC 2023` Edited by `admin` on `Sat Dec 16 05:39:29 UTC 2023`
Record UNII	297FVR09D5
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

8-CHLOROCAFFEINE

Systematic Name

English

1H-PURINE-2,6-DIONE, 8-CHLORO-3,7-DIHYDRO-1,3,7-TRIMETHYL-

Systematic Name

English

DIMENHYDRINATE IMPURITY E

Common Name

English

CAFFEINE, 8-CHLORO-

Systematic Name

English

DIMENHYDRINATE RELATED COMPOUND E

Common Name

English

DIMENHYDRINATE IMPURITY E [EP IMPURITY]

Common Name

English

NSC-6277

Code

English

DIMENHYDRINATE RELATED COMPOUND E [USP-RS]

Common Name

English

Code System Code Type Description

FDA UNII

297FVR09D5

Created by admin on Sat Dec 16 05:39:29 UTC 2023 , Edited by admin on Sat Dec 16 05:39:29 UTC 2023

PRIMARY

PUBCHEM

21031

Created by admin on Sat Dec 16 05:39:29 UTC 2023 , Edited by admin on Sat Dec 16 05:39:29 UTC 2023

PRIMARY

ECHA (EC/EINECS)

225-552-1

Created by admin on Sat Dec 16 05:39:29 UTC 2023 , Edited by admin on Sat Dec 16 05:39:29 UTC 2023

PRIMARY

CAS

4921-49-7

Created by admin on Sat Dec 16 05:39:29 UTC 2023 , Edited by admin on Sat Dec 16 05:39:29 UTC 2023

PRIMARY

RS_ITEM_NUM

1206017

Created by admin on Sat Dec 16 05:39:29 UTC 2023 , Edited by admin on Sat Dec 16 05:39:29 UTC 2023

PRIMARY

EPA CompTox

DTXSID00197722

Created by admin on Sat Dec 16 05:39:29 UTC 2023 , Edited by admin on Sat Dec 16 05:39:29 UTC 2023

PRIMARY

NSC

6277

Created by admin on Sat Dec 16 05:39:29 UTC 2023 , Edited by admin on Sat Dec 16 05:39:29 UTC 2023

PRIMARY

Related Record Type Details


					JB937PER5C

PARENT -> IMPURITY

Interaction Type:

CHROMATOGRAPHIC PURITY (HPLC/UV)

Qualification:

USP

Amount: