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CAS 14806-50-9 3,3′-Diethyloxadicarbocyanine Iodide molecular structure lightbox
CAS RN: 14806-50-9

3,3′-Diethyloxadicarbocyanine Iodide

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5 package records3 with current stock2 grade groups
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Batchno.20250303 1g In stock Inquiry
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  • Product code: ICTD4457
  • Purity/Analytical Methods: >98.0%(N)
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14806-50-9 / (2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoxazole iodide

Standard CAS: 14806-50-9 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
14806-50-9
Multi CAS
No
Molecular Formula
C23H23IN2O2
Molecular Weight
486.300000
Exact Mass
486.080430
SMILES
CCN\1C2=CC=CC=C2O/C1=C\C=C\C=C\C3=[N+](C4=CC=CC=C4O3)CC.[I-]
InChI
InChI=1S/C23H23N2O2.HI/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1
InChIKey
CLDZYSUDOQXJOU-UHFFFAOYSA-M

Physical Properties

Physical Description
Dark blue crystalline solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
15
Fraction Csp3
0.17
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
108.43
TPSA
29.49

LogP / Solubility

WLOGP
2.07
MLOGP
1.86
XLogP3
2.07
Consensus LogP
2
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.14
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)
-4.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
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 (97.5%): 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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