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Benzoic acid, 2-(acetyloxy)-, mixt. with 3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione and N-(4-ethoxyphenyl)acetamide

HCID 24666
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Basic information

CAS
8003-03-0
Standard SMILES
CC(=O)Oc1ccccc1C(=O)O.CCOc1ccc(NC(C)=O)cc1.Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIKey
PITMOJXAHYPVLG-UHFFFAOYSA-N
Molecular formula
C10H13NO2.C9H8O4.C8H10N4O2
Average molar mass
553.6 g/mol
Monoisotopic mass
553.21726296

Overview

A mixture of aspirin (A), phenactin (P) and caffeine (C). Used an an analgesic. White powder. (NTP, 1992)

Names & identifiers

Preferred name
Benzoic acid, 2-(acetyloxy)-, mixt. with 3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione and N-(4-ethoxyphenyl)acetamide
IUPAC
2-acetyloxybenzoic acid;N-(4-ethoxyphenyl)acetamide;1,3,7-trimethylpurine-2,6-dione
English name
APC.
Molecular formula
C27H31N5O8
Molecular weight
553.57

Names & synonyms

Benzoic acid, 2-(acetyloxy)-, mixt. with 3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione and N-(4-ethoxyphenyl)acetamideRefChem:565438Thomapyrin8003-03-0Aspirin mixt. with phenacetin and caffeineBex powderAscophenAskophenCitramonOscophenAPC (pharmaceutical)CCRIS 50
Show more names
MIXTUREOFASPIRIN,PHENACETINANDCAFFEINE
A.P.CAspirin, phenacetin and caffeineAspirin, phenacetin, and caffeineNCI-C02697aspirin - caffeine - phenacetinSCHEMBL293832512-acetyloxybenzoic acid;N-(4-ethoxyphenyl)acetamide;1,3,7-trimethylpurine-2,6-dione

Database identifiers

CAS
8003-03-0
PubChem CID
24666

Properties

Computed structural properties

Topological polar surface area
160 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
9
Rotatable bonds
6
Heavy atoms
40
Formal charge
0
Complexity
667

Experimental & physicochemical properties

Solubilityless than 1 mg/mL at 66 °F (NTP, 1992)
Physical DescriptionA mixture of aspirin (A), phenactin (P) and caffeine (C). Used an an analgesic. White powder. (NTP, 1992)

Physicochemical properties

Stability
Stable. Incompatible with strong oxidizing agents.
Toxicology and Carcinogenesis
Bioassay of a Mixture of Aspirin, Phenacetin, and Caffeine for Possible Carcinogenicity (CASRN 8003-03-0)
EPA Substance Registry System
Aspirin mixt. with phenacetin and caffeine (8003-03-0)
Toxicity
50 orl-rat: · LD50 orl-rat: 1420 mg/kg NCIMR* NIH-71-E-2144

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

Hazard information

Health HazardsACUTE/CHRONIC HAZARDS: When heated to decomposition this compound emits toxic fumes. (NTP, 1992)
Reactive GroupAcids, Carboxylic
Reactivity Profile · 1 item

APC is an amide. Amides/imides react with azo and diazo compounds to generate toxic gases. Flammable gases are formed by the reaction of organic amides/imides with strong reducing agents. Amides are very weak bases (weaker than water). Imides are less basic yet and in fact react with strong bases to form salts. That is, they can react as acids. Mixing amides with dehydrating agents such as P2O5 or SOCl2 generates the corresponding nitrile. The combustion of these compounds generates mixed oxides of nitrogen (NOx).

Air and Water ReactionsInsoluble in water.

Safety & protection

First Aid · 1 item

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1 item

SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Chemistry & industry

Applications

General DescriptionA mixture of aspirin (A), phenactin (P) and caffeine (C). Used an an analgesic. White powder.

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Compound notes

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Personal Protective Equipment (PPE) · 1 item

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with a combination filter cartridge, i.e. organic vapor/acid gas/HEPA (specific for organic vapors, HCl, acid gas, SO2 and a high efficiency particulate filter). (NTP, 1992)

Toxicology

Carcinogen Classification · 6 items

Aspirin,Phenacetin,and Caffeine

TR-067: Bioassay of a Mixture of Aspirin, Phenacetin, and Caffeine for Possible Carcinogenicity (CASRN 8003-03-0) (1978 )

03/07/78

No Evidence

Equivocal Evidence

No Evidence

Safety data

Toxicity
LD50 orl-rat: 1420 mg/kg NCIMR* NIH-71-E-2144