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CAS 20826-03-3 5-METHOXY-NICOTINIC ACID molecular structure lightbox
CAS RN: 20826-03-3

5-METHOXY-NICOTINIC ACID

  • Product code: SSC-097944
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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, 5g, 10g
  • Available purity: ≥97%
  • 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 20826-03-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Hong Kong Inquiry
5g ≥97% 0 Out of Stock Shenzhen Inquiry
10g ≥97% 0 Out of Stock Beijing Inquiry

20826-03-3 / 5-methoxypyridine-3-carboxylic acid

Standard CAS: 20826-03-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20826-03-3
Multi CAS
No
Molecular Formula
C7H7NO3
Molecular Weight
153.140000
Exact Mass
153.042593
SMILES
COC1=CN=CC(=C1)C(=O)O
InChI
InChI=1S/C7H7NO3/c1-11-6-2-5(7(9)10)3-8-4-6/h2-4H,1H3,(H,9,10)
InChIKey
VDZUWTLBWRZRTR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
37.75
TPSA
59.42

LogP / Solubility

WLOGP
0.79
MLOGP
0.69
XLogP3
0.3
Consensus LogP
0.59
Log S (ESOL)
-1.56
Class (ESOL)
Soluble
Log S (Ali)
-1.38
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.55
Class (SILICOS-IT)
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)
-3.09

Drug-likeness / Medicinal Chemistry

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

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