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CAS 779331-28-1 4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol molecular structure lightbox
CAS RN: 779331-28-1

4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol

  • Product code: SSC-187492
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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 779331-28-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

779331-28-1 / 4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol

Standard CAS: 779331-28-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
779331-28-1
Multi CAS
Yes
Molecular Formula
C12H16BCLO3
Molecular Weight
254.520000
Exact Mass
254.088102
InChI
InChI=1S/C12H16BClO3/c1-11(2)12(3,4)17-13(16-11)9-7-8(14)5-6-10(9)15/h5-7,15H,1-4H3
InChIKey
FJCPWBJRPORWHV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
68.83
TPSA
38.69

LogP / Solubility

WLOGP
2.34
MLOGP
2.07
XLogP3
2.34
Consensus LogP
2.25
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.38
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)
-2.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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