chempirical

Carbasalate calcium

C19H18CaN2O9CAS 5749-67-7458.44 g/mol

Open in Covalent MOL file
OOOO−OOOO−OH2NNH2Ca2+
Carboxylic acidEsterUrea

Properties

Molecular formula
C19H18CaN2O9
Molar mass
458.44 g/mol
Exact mass
458.0638 Da
logP
0.37Crippen estimate
Polar surface area
133.7 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
2

Hazards

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

Identifiers

CAS number
5749-67-7
SMILES
CC(=O)OC1=CC=CC=C1C(=O)[O-].CC(=O)OC1=CC=CC=C1C(=O)[O-].C(=O)(N)N.[Ca+2]
InChIKey
VYMUGTALCSPLDM-UHFFFAOYSA-L
InChI
InChI=1S/2C9H8O4.CH4N2O.Ca/c2*1-6(10)13-8-5-3-2-4-7(8)9(11)12;2-1(3)4;/h2*2-5H,1H3,(H,11,12);(H4,2,3,4);/q;;;+2/p-2

Weigh it out

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Names and synonyms

19 names · show all
  • Benzoic acid, 2-(acetyloxy)-, calcium salt, compd. with urea (2:1:2)
  • Salicylic acid acetate, calcium salt, compd. with urea (1:1)
  • Benzoic acid, 2-(acetyloxy)-, calcium salt, compd. with urea (1:1)
  • Urea, compd. with salicylic acid acetate calcium salt (1:1)
  • Urea, compd. with calcium bis[2-(acetyloxy)benzoate] (1:1)
  • Calcium carbaspirin
  • Iromin
  • Omegin
  • Urea calcium acetylsalicylate
  • Calurin
  • Calpirinsan
  • Soluspan
  • Calcium carbasalate
  • Calcium acetyl salicylate carbamide
  • Ursinus
  • Carbaspirin calcium
  • Alcacyl
  • Solupsan
  • Acetylsalicylic acid calcium salt complex with urea

Work with Carbasalate calcium

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

Similar compounds

Aspirin50-78-249 % similar Acetylsalicyloyl chloride5538-51-249 % similar Methyl 2-acetoxybenzoate580-02-948 % similar Guacetisal55482-89-845 % similar Acetylsalicylsalicylic acid530-75-644 % similar 2-Methoxyphenyl acetate15212-03-043 % similar 2-Methylphenyl acetate533-18-643 % similar 2-Chlorophenyl acetate4525-75-142 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook