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CAS 109537-11-3 8-Dechloro-9-chloro Loratadine molecular structure lightbox
CAS RN: 109537-11-3

8-Dechloro-9-chloro Loratadine

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  • Product code: starshine_CAS109537-11-3
  • Purity/Analytical Methods: >99.0%
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109537-11-3 / ethyl 4-(14-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate

8-Dechloro-9-chloro Loratadine | ethyl 4-(14-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate | Ethyl 4-(9-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)piperidine-1-carboxylate

Standard CAS: 109537-11-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
109537-11-3
Multi CAS
No
Molecular Formula
C22H23ClN2O2
Molecular Weight
382.900000
Exact Mass
382.144806
SMILES
CCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=CC(=C3)Cl)CC1
InChI
InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-16(10-13-25)20-19-14-18(23)8-7-15(19)5-6-17-4-3-11-24-21(17)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3
InChIKey
BTRWFDJXJHWGSK-UHFFFAOYSA-N
Synonyms
8-Dechloro-9-chloro Loratadine ethyl 4-(14-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate Ethyl 4-(9-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)piperidine-1-carboxylate DTXSID10546060 AS-85205

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
106.95
TPSA
42.43

LogP / Solubility

WLOGP
4.89
MLOGP
4.32
XLogP3
5.2
Consensus LogP
4.8
Log S (ESOL)
-5.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.33
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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