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CAS 1621347-92-9 9-(3-Methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole molecular structure lightbox
CAS RN: 1621347-92-9

9-(3-Methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole

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Batchno.20250306 100mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1621347-92-9
  • Purity/Analytical Methods: >99.0%
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1621347-92-9 / 9-(3-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

Standard CAS: 1621347-92-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1621347-92-9
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)C5=CC=CC(=C5)C
InChI
InChI=1S/C25H26BNO2/c1-17-9-8-10-19(15-17)27-22-12-7-6-11-20(22)21-16-18(13-14-23(21)27)26-28-24(2,3)25(4,5)29-26/h6-16H,1-5H3
InChIKey
GXLCXERAVQIIMQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
19
Fraction Csp3
0.28
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
121.23
TPSA
23.39

LogP / Solubility

WLOGP
5.39
MLOGP
4.77
XLogP3
5.39
Consensus LogP
5.18
Log S (ESOL)
-5.97
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.87
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)
-1.23

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

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