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CAS 935701-04-5 3-(Acetoxymethyl)phenylboronic acid molecular structure lightbox
CAS RN: 935701-04-5

3-(Acetoxymethyl)phenylboronic acid

  • Product code: SSC-207866
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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 935701-04-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

935701-04-5 / [3-(acetyloxymethyl)phenyl]boronic acid

Standard CAS: 935701-04-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
935701-04-5
Multi CAS
No
Molecular Formula
BC9H11O4
Molecular Weight
193.990000
Exact Mass
194.075039
InChI
InChI=1S/C9H11BO4/c1-7(11)14-6-8-3-2-4-9(5-8)10(12)13/h2-5,12-13H,6H2,1H3
InChIKey
NCOMVLYGHIHVTP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
51.74
TPSA
66.76

LogP / Solubility

WLOGP
-0.57
MLOGP
-0.5
XLogP3
-0.57
Consensus LogP
-0.55
Log S (ESOL)
-0.8
Class (ESOL)
Very soluble
Log S (Ali)
-0.74
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.81
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-4.31

Drug-likeness / Medicinal Chemistry

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

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