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CAS 1454814-36-8 4-(5-Oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)phenylboronic Acid Pinacol Ester molecular structure lightbox
CAS RN: 1454814-36-8

4-(5-Oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)phenylboronic Acid Pinacol Ester

  • Product code: SSC-056797
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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: 0.1g, 0.25g, 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 1454814-36-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Beijing Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1454814-36-8 / 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4H-1,2,4-oxadiazol-5-one

Standard CAS: 1454814-36-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1454814-36-8
Multi CAS
No
Molecular Formula
C14H17BN2O4
Molecular Weight
288.110000
Exact Mass
288.128137
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C3=NOC(=O)N3
InChI
InChI=1S/C14H17BN2O4/c1-13(2)14(3,4)21-15(20-13)10-7-5-9(6-8-10)11-16-12(18)19-17-11/h5-8H,1-4H3,(H,16,17,18)
InChIKey
JYOYBXGRYCKDON-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
11
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
78.28
TPSA
77.35

LogP / Solubility

WLOGP
1.33
MLOGP
1.18
XLogP3
1.33
Consensus LogP
1.28
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.88
Class (SILICOS-IT)
Moderately 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)
-3.53

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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