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4-Formyl Loratadine

CAT: 0572-TRC-F700690-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-F700690-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1076198-16-7
Hazard Statement
No Data Available
Smiles
CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc4c(C=O)ccnc24)CC1
Molecular Formula
C23 H23 Cl N2 O3
Molecular Weight
410.89
InChI
InChI=1S/C23H23ClN2O3/c1-2-29-23(28)26-11-8-15(9-12-26)21-19-6-4-18(24)13-16(19)3-5-20-17(14-27)7-10-25-22(20)21/h4,6-7,10,13-14H,2-3,5,8-9,11-12H2,1H3
Additionnal Information
IUPAC name: ethyl 4-(8-chloro-4-formyl-5,6-dihydrobenzo[1,2]cyclohepta[2,4-b]pyridin-11-ylidene)piperidine-1-carboxylate
Shipping Conditions
Room Temperature

Chemical Information

4-Formyl Loratadine
CAS Number1076198-16-7
PubChem CID29980520
IUPAC Nameethyl 4-(13-chloro-7-formyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
Molecular FormulaC23H23ClN2O3
Molecular Weight410.9
XLogP4.7
Topological Polar Surface Area59.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count29
Formal Charge0
Complexity642
SMILES
CCOC(=O)N1CCC(=C2C3=C(CCC4=C(C=CN=C42)C=O)C=C(C=C3)Cl)CC1
InChI
InChI=1S/C23H23ClN2O3/c1-2-29-23(28)26-11-8-15(9-12-26)21-19-6-4-18(24)13-16(19)3-5-20-17(14-27)7-10-25-22(20)21/h4,6-7,10,13-14H,2-3,5,8-9,11-12H2,1H3
InChIKey
YHKJBTXVGIPIKD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Formyl Loratadine
CAS: 1076198-16-7
CID: 29980520
Formula: C23H23ClN2O3
MW: 410.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight410.9
XLogP34.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass410.1397203
Monoisotopic Mass410.1397203
Topological Polar Surface Area59.5 Ų
Heavy Atom Count29
Formal Charge0
Complexity642
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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