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CAS 214360-45-9 2-(3-Cyanophenyl)-5,5μ-dimethyl-1,3,2-dioxaborinane molecular structure lightbox
CAS RN: 214360-45-9

2-(3-Cyanophenyl)-5,5μ-dimethyl-1,3,2-dioxaborinane

  • Product code: SSC-102769
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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: 5g
  • 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 214360-45-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shenzhen Inquiry

214360-45-9 / 3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile

Standard CAS: 214360-45-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
214360-45-9
Multi CAS
No
Molecular Formula
C12H14BNO2
Molecular Weight
215.060000
Exact Mass
215.111759
SMILES
B1(OCC(CO1)(C)C)C2=CC(=CC=C2)C#N
InChI
InChI=1S/C12H14BNO2/c1-12(2)8-15-13(16-9-12)11-5-3-4-10(6-11)7-14/h3-6H,8-9H2,1-2H3
InChIKey
RTYUBKQTFNAFQC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
62.23
TPSA
42.25

LogP / Solubility

WLOGP
1.33
MLOGP
1.17
XLogP3
1.33
Consensus LogP
1.28
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.28
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.28
Class (SILICOS-IT)
Moderately 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)
-3.09

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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