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CAS 1595290-47-3 N-Isopropyl-2-(3-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Phenoxy)Acetamide molecular structure lightbox
CAS RN: 1595290-47-3

N-Isopropyl-2-(3-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Phenoxy)Acetamide

  • Product code: SSC-067490
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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 1595290-47-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1595290-47-3 / N-propan-2-yl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide

Standard CAS: 1595290-47-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1595290-47-3
Multi CAS
No
Molecular Formula
C17H26BNO4
Molecular Weight
319.200000
Exact Mass
319.195489
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)OCC(=O)NC(C)C
InChI
InChI=1S/C17H26BNO4/c1-12(2)19-15(20)11-21-14-9-7-8-13(10-14)18-22-16(3,4)17(5,6)23-18/h7-10,12H,11H2,1-6H3,(H,19,20)
InChIKey
RHGYOLJSJSOEMH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
90.93
TPSA
56.79

LogP / Solubility

WLOGP
1.89
MLOGP
1.68
XLogP3
1.89
Consensus LogP
1.82
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.9
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.33

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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