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2-Chloro Loratadine

CAT: 0572-TRC-C375470-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C375470-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
165739-64-0
Synonyms
Ethyl 4-(2,8-Dichloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)piperidine-1-carboxylate
Hazard Statement
No Data Available; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc4ccc(Cl)nc24)CC1
Molecular Formula
C22 H22 Cl2 N2 O2
Molecular Weight
417.33
InChI
InChI=1S/C22H22Cl2N2O2/c1-2-28-22(27)26-11-9-14(10-12-26)20-18-7-6-17(23)13-16(18)4-3-15-5-8-19(24)25-21(15)20/h5-8,13H,2-4,9-12H2,1H3
Additionnal Information
IUPAC name: ethyl 4-(2,8-dichloro-5,6-dihydrobenzo[1,2]cyclohepta[2,4-c]pyridin-11-ylidene)piperidine-1-carboxylate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

2-Chloro Loratadine
CAS Number165739-64-0
PubChem CID22621916
IUPAC Nameethyl 4-(5,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
Molecular FormulaC22H22Cl2N2O2
Molecular Weight417.3
XLogP6.2
Topological Polar Surface Area42.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count28
Formal Charge0
Complexity601
SMILES
CCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=C(C=C4)Cl)C=C(C=C3)Cl)CC1
InChI
InChI=1S/C22H22Cl2N2O2/c1-2-28-22(27)26-11-9-14(10-12-26)20-18-7-6-17(23)13-16(18)4-3-15-5-8-19(24)25-21(15)20/h5-8,13H,2-4,9-12H2,1H3
InChIKey
VPOORTOQZRUGCB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Chloro Loratadine
CAS: 165739-64-0
CID: 22621916
Formula: C22H22Cl2N2O2
MW: 417.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight417.3
XLogP36.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass416.1058333
Monoisotopic Mass416.1058333
Topological Polar Surface Area42.4 Ų
Heavy Atom Count28
Formal Charge0
Complexity601
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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