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CAS 1391850-39-7 4,4,5,5-Tetramethyl-2-(tetrahydro-2H-pyran-3-yl)-1,3,2-dioxaborolane molecular structure lightbox
CAS RN: 1391850-39-7

4,4,5,5-Tetramethyl-2-(tetrahydro-2H-pyran-3-yl)-1,3,2-dioxaborolane

  • Product code: SSC-049593
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1391850-39-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1391850-39-7 / 4,4,5,5-tetramethyl-2-(oxan-3-yl)-1,3,2-dioxaborolane

Standard CAS: 1391850-39-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1391850-39-7
Multi CAS
No
Molecular Formula
C11H21BO3
Molecular Weight
212.100000
Exact Mass
212.158375
SMILES
B1(OC(C(O1)(C)C)(C)C)C2CCCOC2
InChI
InChI=1S/C11H21BO3/c1-10(2)11(3,4)15-12(14-10)9-6-5-7-13-8-9/h9H,5-8H2,1-4H3
InChIKey
XSXAADPZJBSVSG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
59.89
TPSA
27.69

LogP / Solubility

WLOGP
2.26
MLOGP
1.99
XLogP3
2.26
Consensus LogP
2.17
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.03
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)
-2.41

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
2

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