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CAS 2070896-62-5 Methyl 5,6-Bis(benzyloxy)nicotinate molecular structure lightbox
CAS RN: 2070896-62-5

Methyl 5,6-Bis(benzyloxy)nicotinate

  • Product code: SSC-097507
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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, 0.1g
  • Available purity: ≥97%
  • Inventory rows with stock: 2
  • 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 2070896-62-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 2 In Stock Hong Kong Inquiry
0.25g ≥97% 1 In Stock Shenzhen Inquiry
0.1g ≥97% 0 Out of Stock Beijing Inquiry

2070896-62-5 / methyl 5,6-bis(phenylmethoxy)pyridine-3-carboxylate

Standard CAS: 2070896-62-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2070896-62-5
Multi CAS
No
Molecular Formula
C21H19NO4
Molecular Weight
349.400000
Exact Mass
349.131408
SMILES
COC(=O)C1=CC(=C(N=C1)OCC2=CC=CC=C2)OCC3=CC=CC=C3
InChI
InChI=1S/C21H19NO4/c1-24-21(23)18-12-19(25-14-16-8-4-2-5-9-16)20(22-13-18)26-15-17-10-6-3-7-11-17/h2-13H,14-15H2,1H3
InChIKey
PSVCTQIHBPBAMT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
18
Fraction Csp3
0.14
Rotatable bonds
7
H-bond acceptors
5
Molar refractivity
97.12
TPSA
57.65

LogP / Solubility

WLOGP
4.03
MLOGP
3.56
XLogP3
4
Consensus LogP
3.86
Log S (ESOL)
-4.59
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.11
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.99

Drug-likeness / Medicinal Chemistry

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

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