CAS RN: 1268162-40-8
9H-Carbazole, 9-(6-bromohexyl)-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260312 | 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1268162-40-8
- Purity/Analytical Methods: >99.0%
1268162-40-8 / 9-(6-bromohexyl)-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
Basic Information
CAS
1268162-40-8
Multi CAS
No
Molecular Formula
C30H42B2BrNO4
Molecular Weight
582.200000
Exact Mass
581.248330
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C4=C(N3CCCCCCBr)C=C(C=C4)B5OC(C(O5)(C)C)(C)C
InChI
InChI=1S/C30H42B2BrNO4/c1-27(2)28(3,4)36-31(35-27)21-13-15-23-24-16-14-22(32-37-29(5,6)30(7,8)38-32)20-26(24)34(25(23)19-21)18-12-10-9-11-17-33/h13-16,19-20H,9-12,17-18H2,1-8H3
InChIKey
HETQMQMNLSEZPU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
13
Fraction Csp3
0.6
Rotatable bonds
8
H-bond acceptors
5
Molar refractivity
163.14
TPSA
41.85
LogP / Solubility
WLOGP
6.35
MLOGP
5.63
XLogP3
6.35
Consensus LogP
6.11
Log S (ESOL)
-7.17
Class (ESOL)
Insoluble
Log S (Ali)
-8.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.67
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.76
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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