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CAS 1220219-16-8 Pinacol 4-cyano-3-trifluoromethyl phenylboronic acid molecular structure lightbox
CAS RN: 1220219-16-8

Pinacol 4-cyano-3-trifluoromethyl phenylboronic acid

  • Product code: SSC-024961
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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 1220219-16-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

1220219-16-8 / 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzonitrile

Standard CAS: 1220219-16-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1220219-16-8
Multi CAS
No
Molecular Formula
C14H15BF3NO2
Molecular Weight
297.080000
Exact Mass
297.114793
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)C#N)C(F)(F)F
InChI
InChI=1S/C14H15BF3NO2/c1-12(2)13(3,4)21-15(20-12)10-6-5-9(8-19)11(7-10)14(16,17)18/h5-7H,1-4H3
InChIKey
JSUSIUYMBXTBLI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
71.88
TPSA
42.25

LogP / Solubility

WLOGP
2.88
MLOGP
2.54
XLogP3
2.88
Consensus LogP
2.77
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.1
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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