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CAS 79858-48-3 1-Benzyl-1,2,3,6-tetrahydropyridine-4-carboxylic acid molecular structure lightbox
CAS RN: 79858-48-3

1-Benzyl-1,2,3,6-tetrahydropyridine-4-carboxylic acid

  • Product code: SSC-188899
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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: 0.1g, 0.25g, 1g, 5g, 10g, 25g
  • Available purity: >97%
  • Inventory rows with stock: 5
  • 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 79858-48-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 1 In Stock Shenzhen Inquiry
0.25g >97% 1 In Stock Shanghai Inquiry
1g >97% 1 In Stock Shenzhen Inquiry
5g >97% 1 In Stock Shanghai Inquiry
10g >97% 1 In Stock Shanghai Inquiry
25g >97% 0 Out of Stock Hong Kong Inquiry

79858-48-3 / 1-benzyl-3,6-dihydro-2H-pyridine-4-carboxylic acid

Standard CAS: 79858-48-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
79858-48-3
Multi CAS
Yes
Molecular Formula
C13H15NO2
Molecular Weight
217.260000
Exact Mass
217.110279
InChI
InChI=1S/C13H15NO2/c15-13(16)12-6-8-14(9-7-12)10-11-4-2-1-3-5-11/h1-6H,7-10H2,(H,15,16)
InChIKey
OPFAYLIVQXUGBL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
62.05
TPSA
40.54

LogP / Solubility

WLOGP
1.9
MLOGP
1.68
XLogP3
-0.6
Consensus LogP
0.99
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.01
Class (SILICOS-IT)
Poorly 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)
-2.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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