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CAS 276694-19-0 2-[4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENYL]-1,3,4-OXADIAZOLE molecular structure lightbox
CAS RN: 276694-19-0

2-[4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENYL]-1,3,4-OXADIAZOLE

  • Product code: SSC-127817
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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: ＞97%
  • 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 276694-19-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

276694-19-0 / 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole

Standard CAS: 276694-19-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
276694-19-0
Multi CAS
No
Molecular Formula
C14H17BN2O3
Molecular Weight
272.110000
Exact Mass
272.133223
InChI
InChI=1S/C14H17BN2O3/c1-13(2)14(3,4)20-15(19-13)11-7-5-10(6-8-11)12-17-16-9-18-12/h5-9H,1-4H3
InChIKey
YWMKIDKLUDAMTL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
11
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
75.45
TPSA
57.38

LogP / Solubility

WLOGP
2.04
MLOGP
1.8
XLogP3
2.04
Consensus LogP
1.96
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.93

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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