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CAS 1628817-49-1 9-Phenyl-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9H-carbazole molecular structure lightbox
CAS RN: 1628817-49-1

9-Phenyl-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9H-carbazole

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  • Product code: ICTP2772
  • Purity/Analytical Methods: >95.0%(T)(HPLC)
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1628817-49-1 / 9-phenyl-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole

Standard CAS: 1628817-49-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1628817-49-1
Multi CAS
No
Molecular Formula
C30H28BNO2
Molecular Weight
445.400000
Exact Mass
445.221309
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=CC=C2C3=CC4=C(C=C3)N(C5=CC=CC=C54)C6=CC=CC=C6
InChI
InChI=1S/C30H28BNO2/c1-29(2)30(3,4)34-31(33-29)26-16-10-8-14-23(26)21-18-19-28-25(20-21)24-15-9-11-17-27(24)32(28)22-12-6-5-7-13-22/h5-20H,1-4H3
InChIKey
GIXXBDVXWFBYRZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
25
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
141.93
TPSA
23.39

LogP / Solubility

WLOGP
6.75
MLOGP
5.97
XLogP3
6.75
Consensus LogP
6.49
Log S (ESOL)
-7.2
Class (ESOL)
Insoluble
Log S (Ali)
-8.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.52
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
Yes
Log Kp (skin permeation)
-0.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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