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CAS 117810-61-4 N-ForMyl Desloratadine molecular structure lightbox
CAS RN: 117810-61-4

N-ForMyl Desloratadine

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Batchno.20250608 10mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS117810-61-4
  • Purity/Analytical Methods: >99.0%
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117810-61-4 / 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbaldehyde

N-Formyl-desloratadine | 5TC65UK919 | UNII-5TC65UK919

Standard CAS: 117810-61-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
117810-61-4
Multi CAS
No
Molecular Formula
C20H19ClN2O
Molecular Weight
338.800000
Exact Mass
338.118591
SMILES
C1CC2=C(C=CC(=C2)Cl)C(=C3CCN(CC3)C=O)C4=C1C=CC=N4
InChI
InChI=1S/C20H19ClN2O/c21-17-5-6-18-16(12-17)4-3-15-2-1-9-22-20(15)19(18)14-7-10-23(13-24)11-8-14/h1-2,5-6,9,12-13H,3-4,7-8,10-11H2
InChIKey
QGLIUOLEDZMNSF-UHFFFAOYSA-N
Synonyms
N-Formyl-desloratadine 5TC65UK919 UNII-5TC65UK919 1-Piperidinecarboxaldehyde, 4-(8-chloro-5,6-dihydro-11H-benzo(5,6)cyclohepta(1,2-b)pyridin-11-ylidene)- RefChem:197095

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
95.99
TPSA
33.2

LogP / Solubility

WLOGP
3.89
MLOGP
3.44
XLogP3
4.4
Consensus LogP
3.91
Log S (ESOL)
-4.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.21
Class (SILICOS-IT)
Slightly soluble

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
No
Log Kp (skin permeation)
-2.03

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Corrosive Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity] H362 (100%): May cause harm to breast-fed children [Reproductive toxicity, effects on or via lactation] H412 (100%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P203, P260, P263, P264, P264+P265, P270, P273, P280, P301+P317, P305+P354+P338, P317, P318, P330, P405, and P501

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