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CAS 147084-10-4 Alcaftadine molecular structure lightbox
CAS RN: 147084-10-4

Alcaftadine

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4 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250924 100mg In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250227 100mg In stock Inquiry
Batchno.20250613 25mg Out of stock Inquiry
Batchno.20250603 500mg In stock Inquiry
  • Product code: ICTA3237
  • Purity/Analytical Methods: >98.0%(GC)
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147084-10-4 / 11-(1-methylpiperidin-4-ylidene)-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carbaldehyde

Standard CAS: 147084-10-4 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
147084-10-4
Multi CAS
No
Molecular Formula
C19H21N3O
Molecular Weight
307.400000
Exact Mass
307.168462
SMILES
CN1CCC(=C2C3=CC=CC=C3CCN4C2=NC=C4C=O)CC1
InChI
InChI=1S/C19H21N3O/c1-21-9-6-15(7-10-21)18-17-5-3-2-4-14(17)8-11-22-16(13-23)12-20-19(18)22/h2-5,12-13H,6-11H2,1H3
InChIKey
MWTBKTRZPHJQLH-UHFFFAOYSA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
11
Fraction Csp3
0.37
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
90.51
TPSA
38.13

LogP / Solubility

WLOGP
2.78
MLOGP
2.46
XLogP3
1.7
Consensus LogP
2.31
Log S (ESOL)
-3.78
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.08
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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