CAS RN: 1260032-45-8
3-BAEPF
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.20260530 | 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1260032-45-8
- Purity/Analytical Methods: >99.0%
1260032-45-8 / 4,4,5,5-tetramethyl-2-[3-(9-phenylfluoren-9-yl)phenyl]-1,3,2-dioxaborolane
Basic Information
CAS
1260032-45-8
Multi CAS
No
Molecular Formula
C31H29BO2
Molecular Weight
444.400000
Exact Mass
444.226060
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)C3(C4=CC=CC=C4C5=CC=CC=C53)C6=CC=CC=C6
InChI
InChI=1S/C31H29BO2/c1-29(2)30(3,4)34-32(33-29)24-16-12-15-23(21-24)31(22-13-6-5-7-14-22)27-19-10-8-17-25(27)26-18-9-11-20-28(26)31/h5-21H,1-4H3
InChIKey
DFOHBZPAVOZPOY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
24
Fraction Csp3
0.23
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
139.46
TPSA
18.46
LogP / Solubility
WLOGP
6.35
MLOGP
5.62
XLogP3
6.35
Consensus LogP
6.11
Log S (ESOL)
-6.92
Class (ESOL)
Insoluble
Log S (Ali)
-7.79
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.18
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)
-0.92
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]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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