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CAS 1345024-09-0 1,3,2-DIOXABOROLANE, 2-(3,5-DIMETHOXY-4-METHYLPHENYL)-4,4,5,5-TETRAMETHYL- molecular structure lightbox
CAS RN: 1345024-09-0

1,3,2-DIOXABOROLANE, 2-(3,5-DIMETHOXY-4-METHYLPHENYL)-4,4,5,5-TETRAMETHYL-

  • Product code: SSC-042330
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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 1345024-09-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1345024-09-0 / 2-(3,5-dimethoxy-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Standard CAS: 1345024-09-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1345024-09-0
Multi CAS
No
Molecular Formula
C15H23BO4
Molecular Weight
278.150000
Exact Mass
278.168939
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C(=C2)OC)C)OC
InChI
InChI=1S/C15H23BO4/c1-10-12(17-6)8-11(9-13(10)18-7)16-19-14(2,3)15(4,5)20-16/h8-9H,1-7H3
InChIKey
SQQLYKNVXJLCFH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
80
TPSA
36.92

LogP / Solubility

WLOGP
2.31
MLOGP
2.04
XLogP3
2.31
Consensus LogP
2.22
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
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)
-2.78

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
1.5

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