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CAS 848953-05-9 4-Cyano-2-Methylphenylboronic acid, pinacol ester molecular structure lightbox
CAS RN: 848953-05-9

4-Cyano-2-Methylphenylboronic acid, pinacol ester

  • Product code: SSC-192614
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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 848953-05-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

848953-05-9 / 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

Standard CAS: 848953-05-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
848953-05-9
Multi CAS
Yes
Molecular Formula
BC14H18NO2
Molecular Weight
243.110000
Exact Mass
243.143059
InChI
InChI=1S/C14H18BNO2/c1-10-8-11(9-16)6-7-12(10)15-17-13(2,3)14(4,5)18-15/h6-8H,1-5H3
InChIKey
HHMQXEPAUAWWKE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
71.61
TPSA
42.25

LogP / Solubility

WLOGP
2.17
MLOGP
1.91
XLogP3
2.17
Consensus LogP
2.08
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.16
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)
-2.67

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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