CAS RN: 1048037-36-0
2-(7-BROMO-9,9-DIHEXYL-9H-FLUOREN-2-YL)-4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLANE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250929 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1048037-36-0
- Purity/Analytical Methods: >99.0%
1048037-36-0 / 2-(7-bromo-9,9-dihexylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
2-(7-bromo-9,9-dihexyl-9H-fluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | C31H44BBrO2 | MFCD30490664
Basic Information
CAS
1048037-36-0
Multi CAS
No
Molecular Formula
C31H44BBrO2
Molecular Weight
539.400000
Exact Mass
538.261770
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C4=C(C3(CCCCCC)CCCCCC)C=C(C=C4)Br
InChI
InChI=1S/C31H44BBrO2/c1-7-9-11-13-19-31(20-14-12-10-8-2)27-21-23(32-34-29(3,4)30(5,6)35-32)15-17-25(27)26-18-16-24(33)22-28(26)31/h15-18,21-22H,7-14,19-20H2,1-6H3
InChIKey
YJKNICCJRZRBGV-UHFFFAOYSA-N
Synonyms
2-(7-bromo-9,9-dihexyl-9H-fluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
C31H44BBrO2
MFCD30490664
2-(7-bromo-9,9-dihexylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
BS-53478
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
12
Fraction Csp3
0.61
Rotatable bonds
11
H-bond acceptors
2
Molar refractivity
153.59
TPSA
18.46
LogP / Solubility
WLOGP
8.96
MLOGP
7.92
XLogP3
8.96
Consensus LogP
8.61
Log S (ESOL)
-8.35
Class (ESOL)
Insoluble
Log S (Ali)
-10.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.92
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)
0.35
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
Customers Also Viewed
-
-
3-Methoxy-5-Methoxycarbonylphenylboronic acid
- CAS RN: 1048330-11-5
- Product Code: SSC-006556
-
2-[2-Methyl-7-(trifluoromethyl)-1h-indol-3-yl]ethanamine, HCl
- CAS RN: 1048343-64-1
- Product Code: starshine_CAS1048343-64-1
- Purity/Analytical method: >99.0%
-
(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine
- CAS RN: 1048346-74-2
- Product Code: starshine_CAS1048346-74-2
- Purity/Analytical method: >99.0%
-
-
5-(2-Oxo-2-phenylethoxy)-3,4-dihydroisoquinolin-1(2H)-one
- CAS RN: 1048371-03-4
- Product Code: starshine_CAS1048371-03-4
- Purity/Analytical method: >99.0%
![CAS 1048343-64-1 2-[2-Methyl-7-(trifluoromethyl)-1h-indol-3-yl]ethanamine, HCl molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1048343-64-1.gif)
![CAS 1048346-74-2 (S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1048346-74-2.gif)
![CAS 1048358-33-3 N-Boc-2-amino-5-bromo[1,3,4]thiadiazole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1048358-33-3.gif)
