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CAS 119410-08-1 3-HYDROXY DESLORATADINE HCL molecular structure lightbox
CAS RN: 119410-08-1

3-HYDROXY DESLORATADINE HCL

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251120 10mg / 25mg / 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS119410-08-1
  • Purity/Analytical Methods: >99.0%
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119410-08-1 / 13-chloro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-ol

3-hydroxydesloratadine | 3H9FFN759V | Sch-45581

Standard CAS: 119410-08-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
119410-08-1
Multi CAS
Yes
Molecular Formula
C19H19ClN2O
Molecular Weight
326.800000
Exact Mass
326.118591
SMILES
C1CC2=C(C(=C3CCNCC3)C4=C1C=C(C=C4)Cl)N=CC(=C2)O
InChI
InChI=1S/C19H19ClN2O/c20-15-3-4-17-13(9-15)1-2-14-10-16(23)11-22-19(14)18(17)12-5-7-21-8-6-12/h3-4,9-11,21,23H,1-2,5-8H2
InChIKey
NDFMTPISBHBIKE-UHFFFAOYSA-N
Synonyms
3-hydroxydesloratadine 3H9FFN759V Sch-45581 5H-Benzo[5,6]cyclohepta[1,2-b]pyridin-3-ol, 8-chloro-6,11-dihydro-11-(4-piperidinylidene)- 8-chloro-11-(4-piperidinylidene)-6,11-dihydro-5H-benzo(5,6)cyclohepta(1,2-b)pyridin-3-ol

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.32
H-bond acceptors
3
H-bond donors
2
Molar refractivity
92.89
TPSA
45.15

LogP / Solubility

WLOGP
3.72
MLOGP
3.29
XLogP3
4.1
Consensus LogP
3.7
Log S (ESOL)
-4.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.88
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)
-2.07

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Irritant Environmental 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] H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P264+P265, P270, P273, P280, P301+P317, P305+P354+P338, P317, P330, P391, and P501

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