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CAS 1048976-83-5 1-BENZYL-1,2,3,6-TETRAHYDROPYRIDINE-4-BORONIC ACID PINACOL ESTER molecular structure lightbox
CAS RN: 1048976-83-5

1-BENZYL-1,2,3,6-TETRAHYDROPYRIDINE-4-BORONIC ACID PINACOL ESTER

  • Product code: SSC-006634
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 0.25g, 5g, 10g, 25g, 100g
  • Available purity: ≥97%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1048976-83-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 5 In Stock Hong Kong Inquiry
0.25g ≥97% 2 In Stock Beijing Inquiry
5g ≥97% 1 In Stock Shenzhen Inquiry
10g ≥97% 0 Out of Stock Hong Kong Inquiry
25g ≥97% 0 Out of Stock Hong Kong Inquiry
100g ≥97% 0 Out of Stock Shanghai Inquiry

1048976-83-5 / 1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine

1-BENZYL-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1,2,3,6-TETRAHYDROPYRIDINE | 1-Benzyl-1,2,3,6-tetrahydropyridine-4-boronic acid pinacol ester | MFCD11501654

Standard CAS: 1048976-83-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1048976-83-5
Multi CAS
Yes
Molecular Formula
C18H26BNO2
Molecular Weight
299.200000
Exact Mass
299.205659
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CCN(CC2)CC3=CC=CC=C3
InChI
InChI=1S/C18H26BNO2/c1-17(2)18(3,4)22-19(21-17)16-10-12-20(13-11-16)14-15-8-6-5-7-9-15/h5-10H,11-14H2,1-4H3
InChIKey
SBZWAVVCJBBNSM-UHFFFAOYSA-N
Synonyms
1-BENZYL-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1,2,3,6-TETRAHYDROPYRIDINE 1-Benzyl-1,2,3,6-tetrahydropyridine-4-boronic acid pinacol ester MFCD11501654 1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine 1-Benzyl-4-(4 pound not4 pound not5 pound not5-tetramethyl-1 pound not3 pound not2-dioxaborolan-2-yl)-1 pound not2 pound not3 pound not6-tetrahydropyridine

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
90.5
TPSA
21.7

LogP / Solubility

WLOGP
3.45
MLOGP
3.05
XLogP3
3.45
Consensus LogP
3.32
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.83
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)
-2.1

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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