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CAS 850568-67-1 2-(4-BORONOPHENYL)-2-METHYLPROPANENITRILE molecular structure lightbox
CAS RN: 850568-67-1

2-(4-BORONOPHENYL)-2-METHYLPROPANENITRILE

  • Product code: SSC-193031
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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 850568-67-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

850568-67-1 / [4-(2-cyanopropan-2-yl)phenyl]boronic acid

Standard CAS: 850568-67-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
850568-67-1
Multi CAS
No
Molecular Formula
BC10H12NO2
Molecular Weight
189.020000
Exact Mass
189.096109
InChI
InChI=1S/C10H12BNO2/c1-10(2,7-12)8-3-5-9(6-4-8)11(13)14/h3-6,13-14H,1-2H3
InChIKey
BNXBFDTWYHAEIR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
54.91
TPSA
64.25

LogP / Solubility

WLOGP
0.17
MLOGP
0.15
XLogP3
0.17
Consensus LogP
0.16
Log S (ESOL)
-1.3
Class (ESOL)
Soluble
Log S (Ali)
-1.23
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.27
Class (SILICOS-IT)
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)
-3.75

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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