Iso Loratadine

CAT: 0024-sc-394085Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-394085Size:5 mg

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CAS Number

170727-59-0

Chemical Information

Isoloratadine

CAS Number	170727-59-0
PubChem CID	59047051
IUPAC Name	ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
Molecular Formula	C22H23ClN2O2
Molecular Weight	382.9
XLogP	4
Topological Polar Surface Area	42.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	27
Formal Charge	0
Complexity	567

SMILES

CCOC(=O)N1CCC(=CC1)C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl

InChI

InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-9,11,14,20H,2,5-6,10,12-13H2,1H3

InChIKey

ZORGYPXITGWTSB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 170727-59-0

CID: 59047051

Formula: C22H23ClN2O2

MW: 382.9

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	382.9
XLogP3	4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	382.1448057
Monoisotopic Mass	382.1448057
Topological Polar Surface Area	42.4 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	567
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
sc-203117	Loratadine
sc-203117A	Loratadine
sc-488749	Loratadine-d5
sc-280929	Loratadine-d4
sc-280928	Loratadine Epoxide
sc-495687	12-Hydoxy Loratadine
sc-209597	3-Hydroxy Loratadine
sc-213811	2-Formyl Loratadine
sc-209217	2-Methoxycarbonyl Loratadine
sc-210088	4-Hydroxymethyl Loratadine

Catalog	Name
HY-17043-01	Loratadine