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Details

Stereochemistry ACHIRAL
Molecular Formula C12H9O2.C8H10N4O2.Na
Molecular Weight 402.379
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of CAFFEINE 1-NAPHTHYLACETATE SODIUM

SMILES

[Na+].CN1C=NC2=C1C(=O)N(C)C(=O)N2C.[O-]C(=O)CC3=C4C=CC=CC4=CC=C3

InChI

InChIKey=FHYMXFLGSHBVRH-UHFFFAOYSA-M
InChI=1S/C12H10O2.C8H10N4O2.Na/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h1-7H,8H2,(H,13,14);4H,1-3H3;/q;;+1/p-1

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 C8H10N4O2
Molecular Weight 194.1906
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C12H9O2
Molecular Weight 185.1987
Charge -1
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 Sat Dec 16 09:58:40 GMT 2023
Edited
by admin
on Sat Dec 16 09:58:40 GMT 2023
Record UNII
H6HGE62MSK
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
CAFFEINE 1-NAPHTHYLACETATE SODIUM
Common Name English
1-NAPHTHALENEACETIC ACID, COMPD. WITH 3,7-DIHYDRO-1,3,7-TRIMETHYL-1H-PURINE-2,6-DIONE, SODIUM SALT (1:1:1)
Common Name English
Code System Code Type Description
CAS
112507-40-1
Created by admin on Sat Dec 16 09:58:40 GMT 2023 , Edited by admin on Sat Dec 16 09:58:40 GMT 2023
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FDA UNII
H6HGE62MSK
Created by admin on Sat Dec 16 09:58:40 GMT 2023 , Edited by admin on Sat Dec 16 09:58:40 GMT 2023
PRIMARY
PUBCHEM
156028050
Created by admin on Sat Dec 16 09:58:40 GMT 2023 , Edited by admin on Sat Dec 16 09:58:40 GMT 2023
PRIMARY