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CAS 850411-08-4 2-[3-([1,3]DIOXOLAN-2-YLMETHOXY)-PHENYL]-4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLANE molecular structure lightbox
CAS RN: 850411-08-4

2-[3-([1,3]DIOXOLAN-2-YLMETHOXY)-PHENYL]-4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLANE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251029 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS850411-08-4
  • Purity/Analytical Methods: >99.0%
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850411-08-4 / 2-[3-(1,3-dioxolan-2-ylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Standard CAS: 850411-08-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
850411-08-4
Multi CAS
Yes
Molecular Formula
BC16H23O5
Molecular Weight
306.200000
Exact Mass
306.163854
InChI
InChI=1S/C16H23BO5/c1-15(2)16(3,4)22-17(21-15)12-6-5-7-13(10-12)20-11-14-18-8-9-19-14/h5-7,10,14H,8-9,11H2,1-4H3
InChIKey
TZLCWSFHDYVTQX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
83.35
TPSA
46.15

LogP / Solubility

WLOGP
1.74
MLOGP
1.54
XLogP3
1.74
Consensus LogP
1.67
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
Class (SILICOS-IT)
Poorly 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)
-3.35

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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