CAFFEINE MONOHYDRATE

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NCATS

Details

Stereochemistry	ACHIRAL
Molecular Formula	C8H10N4O2.H2O
Molecular Weight	212.2059
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of CAFFEINE MONOHYDRATE

Structure Search

SMILES

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

InChI

InChIKey=LCHGOKZNRDAXEK-UHFFFAOYSA-N

InChI=1S/C8H10N4O2.H2O/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h4H,1-3H3;1H2

HIDE SMILES / InChI

Molecular Formula	H2O
Molecular Weight	18.0153
Charge	0
Count

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

Molecular Formula	C8H10N4O2
Molecular Weight	194.1906
Charge	0
Count

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

Approval Year

Substance Class	Chemical Created by `admin` on `Fri Dec 15 16:59:48 UTC 2023` Edited by `admin` on `Fri Dec 15 16:59:48 UTC 2023`
Record UNII	9T65I06326
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

CAFFEINE MONOHYDRATE

Systematic Name

English

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

Systematic Name

English

CAFFEINE MONOHYDRATE [WHO-IP]

Common Name

English

CAFFEINE MONOHYDRATE [USP MONOGRAPH]

Common Name

English

CAFFEINE HYDRATE

Systematic Name

English

CAFFEINE HYDRATE [MART.]

Common Name

English

1H-PURINE-2,6-DIONE, 3,7-DIHYDRO-1,3,7-TRIMETHYL-, HYDRATE (1:1)

Systematic Name

English

CAFFEINE MONOHYDRATE [EP MONOGRAPH]

Common Name

English

CAFFEINE HYDRATE [JAN]

Common Name

English

COFFEINUM MONOHYDRATE [WHO-IP LATIN]

Common Name

English

Caffeine monohydrate [WHO-DD]

Common Name

English

Classification Tree Code System Code

NCI_THESAURUS

C47795

Created by admin on Fri Dec 15 16:59:49 UTC 2023 , Edited by admin on Fri Dec 15 16:59:49 UTC 2023

Code System Code Type Description

FDA UNII

9T65I06326

Created by admin on Fri Dec 15 16:59:49 UTC 2023 , Edited by admin on Fri Dec 15 16:59:49 UTC 2023

PRIMARY

EPA CompTox

DTXSID50206015

Created by admin on Fri Dec 15 16:59:49 UTC 2023 , Edited by admin on Fri Dec 15 16:59:49 UTC 2023

PRIMARY

EVMPD

SUB13152MIG

Created by admin on Fri Dec 15 16:59:49 UTC 2023 , Edited by admin on Fri Dec 15 16:59:49 UTC 2023

PRIMARY

SMS_ID

100000076557

Created by admin on Fri Dec 15 16:59:49 UTC 2023 , Edited by admin on Fri Dec 15 16:59:49 UTC 2023

PRIMARY

WHO INTERNATIONAL PHARMACOPEIA

CAFFEINE MONOHYDRATE

Created by admin on Fri Dec 15 16:59:49 UTC 2023 , Edited by admin on Fri Dec 15 16:59:49 UTC 2023

PRIMARY

Description: Silky, colourless crystals or a white, crystalline powder; odourless. Solubility: Soluble in 60 parts of water and in 100 parts of ethanol (~750 g/l) TS; slightly soluble in ether R. Category: Central nervous stimulant. Storage: Caffeine should be kept in a well-closed container. Labelling: The designation on the container of Caffeine should state whether the substance is the monohydrate or is in the anhydrous form. Additional information: Caffeine monohydrate is efflorescent in air. Definition: Caffeine contains not less than 98.5% and not more than 101.0% of C8H10N4O2, calculated with reference to the dried substance.

NCI_THESAURUS

C83572

Created by admin on Fri Dec 15 16:59:49 UTC 2023 , Edited by admin on Fri Dec 15 16:59:49 UTC 2023

PRIMARY

CAS

5743-12-4

Created by admin on Fri Dec 15 16:59:49 UTC 2023 , Edited by admin on Fri Dec 15 16:59:49 UTC 2023

PRIMARY

RXCUI

236112

Created by admin on Fri Dec 15 16:59:49 UTC 2023 , Edited by admin on Fri Dec 15 16:59:49 UTC 2023

PRIMARY

RxNorm

PUBCHEM

64119

Created by admin on Fri Dec 15 16:59:49 UTC 2023 , Edited by admin on Fri Dec 15 16:59:49 UTC 2023

PRIMARY

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http://apps.who.int/phint/pdf/b/Jb.6.1.66.pdf

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