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CAS 1357387-29-1 9-Benzyl-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-9H-carbazole molecular structure lightbox
CAS RN: 1357387-29-1

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

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  • Product code: starshine_CAS1357387-29-1
  • Purity/Analytical Methods: >99.0%
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1357387-29-1 / 9-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

Standard CAS: 1357387-29-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1357387-29-1
Multi CAS
No
Molecular Formula
C25H26BNO2
Molecular Weight
383.300000
Exact Mass
383.205659
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)N(C4=CC=CC=C43)CC5=CC=CC=C5
InChI
InChI=1S/C25H26BNO2/c1-24(2)25(3,4)29-26(28-24)19-14-15-23-21(16-19)20-12-8-9-13-22(20)27(23)17-18-10-6-5-7-11-18/h5-16H,17H2,1-4H3
InChIKey
UMWJZMUSYJMTOI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
19
Fraction Csp3
0.28
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
120.7
TPSA
23.39

LogP / Solubility

WLOGP
5.14
MLOGP
4.55
XLogP3
5.14
Consensus LogP
4.94
Log S (ESOL)
-5.74
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.78
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-1.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation] H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 P273, and P501

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