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CAS 651014-91-4 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]morpholine molecular structure lightbox
CAS RN: 651014-91-4

4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]morpholine

  • Product code: SSC-174750
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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 651014-91-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

651014-91-4 / 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]morpholine

Standard CAS: 651014-91-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
651014-91-4
Multi CAS
No
Molecular Formula
BC17F3H23NO3
Molecular Weight
357.200000
Exact Mass
357.172308
InChI
InChI=1S/C17H23BF3NO3/c1-15(2)16(3,4)25-18(24-15)13-9-12(17(19,20)21)10-14(11-13)22-5-7-23-8-6-22/h9-11H,5-8H2,1-4H3
InChIKey
GKJGPESAUQAWGT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
90.19
TPSA
30.93

LogP / Solubility

WLOGP
2.84
MLOGP
2.52
XLogP3
2.84
Consensus LogP
2.73
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.58
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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