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CAS 1211581-22-4 2-Methoxy-3-Methylisonicotinic acid molecular structure lightbox
CAS RN: 1211581-22-4

2-Methoxy-3-Methylisonicotinic acid

  • Product code: SSC-022790
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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
  • 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 1211581-22-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1211581-22-4 / 2-methoxy-3-methylpyridine-4-carboxylic acid

2-methoxy-3-methylpyridine-4-carboxylic acid | DTXSID00700235 | RefChem:474205

Standard CAS: 1211581-22-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1211581-22-4
Multi CAS
No
Molecular Formula
C8H9NO3
Molecular Weight
167.160000
Exact Mass
167.058243
SMILES
CC1=C(C=CN=C1OC)C(=O)O
InChI
InChI=1S/C8H9NO3/c1-5-6(8(10)11)3-4-9-7(5)12-2/h3-4H,1-2H3,(H,10,11)
InChIKey
KFDYCRPBLIHWCR-UHFFFAOYSA-N
Synonyms
2-methoxy-3-methylpyridine-4-carboxylic acid DTXSID00700235 RefChem:474205 DTXCID60650984 112-404-5

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
42.49
TPSA
59.42

LogP / Solubility

WLOGP
1.1
MLOGP
0.96
XLogP3
1
Consensus LogP
1.02
Log S (ESOL)
-1.81
Class (ESOL)
Soluble
Log S (Ali)
-1.72
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.9
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)
-2.96

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

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