CAS RN: 126688-98-0
2-((E)-5-chloropent-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260419 | 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS126688-98-0
- Purity/Analytical Methods: >99.0%
126688-98-0 / 2-[(E)-5-chloropent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Basic Information
CAS
126688-98-0
Multi CAS
No
Molecular Formula
C11H20BClO2
Molecular Weight
230.540000
Exact Mass
230.124488
SMILES
B1(OC(C(O1)(C)C)(C)C)/C=C/CCCCl
InChI
InChI=1S/C11H20BClO2/c1-10(2)11(3,4)15-12(14-10)8-6-5-7-9-13/h6,8H,5,7,9H2,1-4H3/b8-6+
InChIKey
FYHBHADHHWPOFL-SOFGYWHQSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.82
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
65.18
TPSA
18.46
LogP / Solubility
WLOGP
3.19
MLOGP
2.81
XLogP3
3.19
Consensus LogP
3.06
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.76
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.29
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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