CAS RN: 85116-37-6
(-)-B-Chlorodiisopinocampheylborane (60% in Hexane, ca. 1.7mol/L)
Product Availability
Choose a grade to view its available package options.
6 package records6 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250827 | 100ml | In stock | Shanghai, Shandong | Inquiry |
- Product code: ICTC1615
85116-37-6 / chloro-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane
Basic Information
CAS
85116-37-6
Multi CAS
Yes
Molecular Formula
C20H34BCL
Molecular Weight
320.700000
Exact Mass
320.244209
InChI
InChI=1S/C20H34BCl/c1-11-15-7-13(19(15,3)4)9-17(11)21(22)18-10-14-8-16(12(18)2)20(14,5)6/h11-18H,7-10H2,1-6H3
InChIKey
PSEHHVRCDVOTID-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Fraction Csp3
1
Rotatable bonds
2
Molar refractivity
97.43
TPSA
0.0000
LogP / Solubility
WLOGP
6.36
MLOGP
5.61
XLogP3
6.36
Consensus LogP
6.11
Log S (ESOL)
-5.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.78
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.26
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.16
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
10
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