CAS RN: 620624-96-6
2-(7-Bromo-9,9-di-n-octyl-9H-fluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Product Availability
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4 package records0 with current stock2 grade groups
- Product code: ICTB5580
- Purity/Analytical Methods: >98.0%(T)
620624-96-6 / 2-(7-bromo-9,9-dioctylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Basic Information
CAS
620624-96-6
Multi CAS
Yes
Molecular Formula
C35H52BBRO2
Molecular Weight
595.500000
Exact Mass
594.324370
InChI
InChI=1S/C35H52BBrO2/c1-7-9-11-13-15-17-23-35(24-18-16-14-12-10-8-2)31-25-27(36-38-33(3,4)34(5,6)39-36)19-21-29(31)30-22-20-28(37)26-32(30)35/h19-22,25-26H,7-18,23-24H2,1-6H3
InChIKey
ILQCUUCKCJWPJQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
12
Fraction Csp3
0.66
Rotatable bonds
15
H-bond acceptors
2
Molar refractivity
172.06
TPSA
18.46
LogP / Solubility
WLOGP
10.52
MLOGP
9.3
XLogP3
10.52
Consensus LogP
10.11
Log S (ESOL)
-9.39
Class (ESOL)
Insoluble
Log S (Ali)
-12.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.06
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)
1.11
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
4.5
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