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CAS 762262-11-3 3-(2-CYANOETHYLAMINOCARBONYL)PHENYLBORONIC ACID molecular structure lightbox
CAS RN: 762262-11-3

3-(2-CYANOETHYLAMINOCARBONYL)PHENYLBORONIC ACID

  • Product code: SSC-185667
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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 762262-11-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

762262-11-3 / [3-(2-cyanoethylcarbamoyl)phenyl]boronic acid

Standard CAS: 762262-11-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
762262-11-3
Multi CAS
Yes
Molecular Formula
BC10H11N2O3
Molecular Weight
218.020000
Exact Mass
218.086272
InChI
InChI=1S/C10H11BN2O3/c12-5-2-6-13-10(14)8-3-1-4-9(7-8)11(15)16/h1,3-4,7,15-16H,2,6H2,(H,13,14)
InChIKey
RIXOLHWXBQWQFL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
58.83
TPSA
93.35

LogP / Solubility

WLOGP
-0.99
MLOGP
-0.87
XLogP3
-0.99
Consensus LogP
-0.95
Log S (ESOL)
-0.58
Class (ESOL)
Very soluble
Log S (Ali)
-0.63
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.74
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.75

Drug-likeness / Medicinal Chemistry

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

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