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Carbasalate Calcium

CAT: 0572-TRC-C176820-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C176820-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
5749-67-7
Synonyms
Calpirinsan;Calcium acetyl salicylate carbamide; Iromin; Omegin; Solupsan; SoluspanUrea calcium acetylsalicylate; Ursinus; Salicylic acid acetate, calcium salt, compd. with urea; Acetylsalicylic acid calcium salt complex with urea
Hazard Statement
Harmful if swallowed.
Smiles
[Ca+2].CC(=O)Oc1ccccc1C(=O)[O-].CC(=O)Oc2ccccc2C(=O)[O-].NC(=O)N
Molecular Formula
2(C9H7O4) . CH4N2O . Ca
Shipping Conditions
Room Temperature
Storage Conditions
+20°C

Chemical Information

Carbaspirin Calcium

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CAS Number5749-67-7
PubChem CID21975
IUPAC Namecalcium;bis(2-acetyloxybenzoate);urea
Molecular FormulaC19H18CaN2O9
Molecular Weight458.4
Topological Polar Surface Area202
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Heavy Atom Count31
Formal Charge0
Complexity235
SMILES
CC(=O)OC1=CC=CC=C1C(=O)[O-].CC(=O)OC1=CC=CC=C1C(=O)[O-].C(=O)(N)N.[Ca+2]
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
InChIKey
VYMUGTALCSPLDM-UHFFFAOYSA-L
Chemical Structure
2D Structure
2D structure of Carbaspirin Calcium
CAS: 5749-67-7
CID: 21975
Formula: C19H18CaN2O9
MW: 458.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight458.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Exact Mass458.0638210
Monoisotopic Mass458.0638210
Topological Polar Surface Area202 Ų
Heavy Atom Count31
Formal Charge0
Complexity235
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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