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CAS 169051-20-1 9-(2-ETHYLHEXYL)CARBAZOLE-3 6-DICARBOXA& molecular structure lightbox
CAS RN: 169051-20-1

9-(2-ETHYLHEXYL)CARBAZOLE-3 6-DICARBOXA&

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  • Product code: starshine_CAS169051-20-1
  • Purity/Analytical Methods: >99.0%
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169051-20-1 / 9-(2-ethylhexyl)carbazole-3,6-dicarbaldehyde

Standard CAS: 169051-20-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
169051-20-1
Multi CAS
No
Molecular Formula
C22H25NO2
Molecular Weight
335.400000
Exact Mass
335.188529
SMILES
CCCCC(CC)CN1C2=C(C=C(C=C2)C=O)C3=C1C=CC(=C3)C=O
InChI
InChI=1S/C22H25NO2/c1-3-5-6-16(4-2)13-23-21-9-7-17(14-24)11-19(21)20-12-18(15-25)8-10-22(20)23/h7-12,14-16H,3-6,13H2,1-2H3
InChIKey
JWQOZEXSBKOAAL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
13
Fraction Csp3
0.36
Rotatable bonds
8
H-bond acceptors
3
Molar refractivity
103.53
TPSA
39.07

LogP / Solubility

WLOGP
5.64
MLOGP
4.98
XLogP3
5.3
Consensus LogP
5.31
Log S (ESOL)
-5.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.48
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.76

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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