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CAS 1219931-41-5 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,3,6-tetrahydropyridine molecular structure lightbox
CAS RN: 1219931-41-5

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,3,6-tetrahydropyridine

  • Product code: SSC-024848
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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 1219931-41-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1219931-41-5 / 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridine

Standard CAS: 1219931-41-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1219931-41-5
Multi CAS
No
Molecular Formula
C13H21BF3NO2
Molecular Weight
291.120000
Exact Mass
291.161744
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CCN(CC2)CC(F)(F)F
InChI
InChI=1S/C13H21BF3NO2/c1-11(2)12(3,4)20-14(19-11)10-5-7-18(8-6-10)9-13(15,16)17/h5H,6-9H2,1-4H3
InChIKey
UFKUKPYUIMQHQV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.85
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
71.28
TPSA
21.7

LogP / Solubility

WLOGP
2.81
MLOGP
2.49
XLogP3
2.81
Consensus LogP
2.7
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.13
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)
-2.5

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
1.5

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