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CAS 1447696-00-5 4-(1-Methyl-1,2,3,6-tetrahydropyridin-4-yl)phenylboronic acid pinacol ester molecular structure lightbox
CAS RN: 1447696-00-5

4-(1-Methyl-1,2,3,6-tetrahydropyridin-4-yl)phenylboronic acid pinacol ester

  • Product code: SSC-056041
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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: 0.25g
  • 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 1447696-00-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

1447696-00-5 / 1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6-dihydro-2H-pyridine

Standard CAS: 1447696-00-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1447696-00-5
Multi CAS
No
Molecular Formula
C18H26BNO2
Molecular Weight
299.200000
Exact Mass
299.205659
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C3=CCN(CC3)C
InChI
InChI=1S/C18H26BNO2/c1-17(2)18(3,4)22-19(21-17)16-8-6-14(7-9-16)15-10-12-20(5)13-11-15/h6-10H,11-13H2,1-5H3
InChIKey
JMKYGZIHSWUORV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
92.25
TPSA
21.7

LogP / Solubility

WLOGP
2.7
MLOGP
2.39
XLogP3
2.7
Consensus LogP
2.6
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.97
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.09
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)
-2.62

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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