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CAS 123540-28-3 3-Pyridinecarboxaldehyde, 5-methoxy-6-methyl- (9CI) molecular structure lightbox
CAS RN: 123540-28-3

3-Pyridinecarboxaldehyde, 5-methoxy-6-methyl- (9CI)

  • Product code: SSC-027261
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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 123540-28-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

123540-28-3 / 5-methoxy-6-methylpyridine-3-carbaldehyde

Standard CAS: 123540-28-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
123540-28-3
Multi CAS
No
Molecular Formula
C8H9NO2
Molecular Weight
151.160000
Exact Mass
151.063329
SMILES
CC1=C(C=C(C=N1)C=O)OC
InChI
InChI=1S/C8H9NO2/c1-6-8(11-2)3-7(5-10)4-9-6/h3-5H,1-2H3
InChIKey
CPELXSLBBSBWNO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
40.91
TPSA
39.19

LogP / Solubility

WLOGP
1.21
MLOGP
1.06
XLogP3
0.7
Consensus LogP
0.99
Log S (ESOL)
-1.81
Class (ESOL)
Soluble
Log S (Ali)
-1.67
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.89
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)
-2.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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