2-(Acetyloxy)benzoic acid mixt. with 3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

C17H18N4O6CAS 53908-20-6374.35 g/mol

Open in Covalent MOL file
OOOOHNNONON
Carboxylic acidEster

Properties

Molecular formula
C17H18N4O6
Molar mass
374.35 g/mol
Exact mass
374.1226 Da
logP
0.28Crippen estimate
Polar surface area
125.4 Ų
H-bond donors / acceptors
1 / 6
Rotatable bonds
2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
53908-20-6
SMILES
CC(=O)OC1=CC=CC=C1C(=O)O.CN1C=NC2=C1C(=O)N(C(=O)N2C)C
InChIKey
AEDBPCUEFFFHBP-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O4.C8H10N4O2/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h2-5H,1H3,(H,11,12);4H,1-3H3

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Names and synonyms

2 names
  • 2-Acetyloxybenzoic acid;1,3,7-trimethylpurine-2,6-dione
  • Benzoic acid, 2-(acetyloxy)-, mixt. with 3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

Work with 2-(Acetyloxy)benzoic acid mixt. with 3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Caffeine monohydrate5743-12-4Hydrate Aspirin50-78-2Free acid Caffeine58-08-2Free base Aspisol62952-06-1Salt Aspirin arginine salt37466-21-0Salt

Similar compounds

Acetylsalicylsalicylic acid530-75-650 % similar 3-Acetoxy-O-toluic acid168899-58-943 % similar Acefylline652-37-942 % similar Pentoxifylline6493-05-641 % similar Etofylline519-37-939 % similar 1-(3-Chloropropyl)theobromine74409-52-239 % similar Pentifylline1028-33-738 % similar Diprophylline479-18-538 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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