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Loratadine Epoxide

CAT: 0572-TRC-L469585-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-L469585-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1189694-51-6
Synonyms
Dispiro[11H-benzo[5,6]cyclohepta[1,2-b]pyridine-11,2'-oxirane-3',4''-piperidine]-1''-carboxylic acid, 8-chloro-5,6-dihydro-, ethyl ester; Ethyl 8-chloro-5,6-dihydrodispiro[11H-benzo[5,6]cyclohepta[1,2-b]pyridine-11,2'-oxirane-3',4''-piperidine]-1''-carboxylate
Hazard Statement
Causes skin irritation
Purity
>95% (HPLC)
Smiles
CCOC(=O)N1CCC2(CC1)OC23c4ccc(Cl)cc4CCc5cccnc35
Molecular Formula
C22H23ClN2O3
Molecular Weight
398.88
InChI
InChI=1S/C22H23ClN2O3/c1-2-27-20(26)25-12-9-21(10-13-25)22(28-21)18-8-7-17(23)14-16(18)6-5-15-4-3-11-24-19(15)22/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Loratadine Epoxide
CAS Number1189694-51-6
PubChem CID46782076
Molecular FormulaC22H23ClN2O3
Molecular Weight398.9
XLogP3.4
Topological Polar Surface Area55
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count28
Formal Charge0
Complexity609
SMILES
CCOC(=O)N1CCC2(CC1)C3(O2)C4=C(CCC5=C3N=CC=C5)C=C(C=C4)Cl
InChI
InChI=1S/C22H23ClN2O3/c1-2-27-20(26)25-12-9-21(10-13-25)22(28-21)18-8-7-17(23)14-16(18)6-5-15-4-3-11-24-19(15)22/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3
InChIKey
AHZBXSSTBLMSKB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Loratadine Epoxide
CAS: 1189694-51-6
CID: 46782076
Formula: C22H23ClN2O3
MW: 398.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight398.9
XLogP33.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass398.1397203
Monoisotopic Mass398.1397203
Topological Polar Surface Area55 Ų
Heavy Atom Count28
Formal Charge0
Complexity609
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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