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CAS 1056456-24-6 2-Methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole molecular structure lightbox
CAS RN: 1056456-24-6

2-Methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole

  • Product code: SSC-007360
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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 1056456-24-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1056456-24-6 / 2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole

2-Methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole | 2-methyl-5-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole | MFCD18384931

Standard CAS: 1056456-24-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1056456-24-6
Multi CAS
No
Molecular Formula
C15H19BN2O3
Molecular Weight
286.140000
Exact Mass
286.148873
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C3=NN=C(O3)C
InChI
InChI=1S/C15H19BN2O3/c1-10-17-18-13(19-10)11-6-8-12(9-7-11)16-20-14(2,3)15(4,5)21-16/h6-9H,1-5H3
InChIKey
OXEIYXNIHXJZDF-UHFFFAOYSA-N
Synonyms
2-Methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole 2-methyl-5-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole MFCD18384931 2-methyl-5-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-1,3,4-oxadiazole 4-(5-METHYL-1,3,4-OXADIAZOL-2-YL)PHENYLBORONIC ACID, PINACOL ESTER

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
11
Fraction Csp3
0.47
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
80.19
TPSA
57.38

LogP / Solubility

WLOGP
2.34
MLOGP
2.07
XLogP3
2.34
Consensus LogP
2.25
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
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)
-2.8

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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