Basic information
- CAS
5743-17-9- Standard SMILES
Cn1c(=O)c2c(ncn2C)n(C)c1=O.O=C(O)c1ccccc1- InChIKey
VXXKVQICUHMECR-UHFFFAOYSA-N- Molecular formula
- C15H16N4O4
- Average molar mass
- 316.31 g/mol
- Monoisotopic mass
- 316.11715499
Overview
RN given refers to an equal mixture of caffeine and benzoate; Merck, 9th ed, #1628 reference for caffeine sodium benzoate
Names & identifiers
- Preferred name
- Caffeine benzoate
- IUPAC
- benzoic acid;1,3,7-trimethylpurine-2,6-dione
- English name
- CAFFEINE BENZOATE
- Molecular formula
- C15H16N4O4
- Molecular weight
- 316.32
Names & synonyms
Caffeine benzoate5743-17-9caffeine, sodium benzoate drug combinationC2154V12SERefChem:122663227-257-3Caffeine-sodium benzoate1,3,7-Trimethyl-1H-purine-2,6(3H,7H)-dione benzoate1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione; benzoic acidcaffeine - sodium benzoateCaffeine, monobenzoateEINECS 227-257-3
Show more names
UNII-C2154V12SESCHEMBL644872DTXSID10206016VXXKVQICUHMECR-UHFFFAOYSA-NCaffeine, benzoate drug combinationNS00082621Q272750771H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-, monobenzoate
Database identifiers
- CAS
5743-17-9- PubChem CID
- 64120
- DTXSID
DTXSID10206016- UNII
- C2154V12SE
- EC Number
- 227-257-3
Properties
Computed structural properties
- Topological polar surface area
- 95.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 397
Experimental & physicochemical properties
CosmeticsSkin conditioning
Physicochemical properties
- Cosmetics Ingredients Functions
- SKIN CONDITIONING
- LogP
- -0.131 · -0.131 (est)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 2154 V12SE · C2154V12SE
- RIDADR
- 1544 · 1544
- HazardClass
- 6.1 · 6.1(b)
- PackingGroup
- III
Safety & regulation
Safety data
- ridadr
- 1544
- hazard_class
- 6.1(b)
- packing_group
- III
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Agents that reduce the frequency or rate of spontaneous or induced mutations independently of the mechanism involved.
A subclass of analgesic agents that typically do not bind to OPIOID RECEPTORS and are not addictive. Many non-narcotic analgesics are offered as NONPRESCRIPTION DRUGS.
Uses & manufacturing
Use ClassificationCosmetics -> Skin conditioning
Related reactions
3 records
Compound notes
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