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CAS 25230-59-5 Methyl 2-formylnicotinate molecular structure lightbox
CAS RN: 25230-59-5

Methyl 2-formylnicotinate

  • Product code: SSC-120993
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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 25230-59-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

25230-59-5 / methyl 2-formylpyridine-3-carboxylate

Standard CAS: 25230-59-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25230-59-5
Multi CAS
No
Molecular Formula
C8H7NO3
Molecular Weight
165.150000
Exact Mass
165.042593
SMILES
COC(=O)C1=C(N=CC=C1)C=O
InChI
InChI=1S/C8H7NO3/c1-12-8(11)6-3-2-4-9-7(6)5-10/h2-5H,1H3
InChIKey
SPCNFHHJOBSFFV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
40.96
TPSA
56.26

LogP / Solubility

WLOGP
0.68
MLOGP
0.59
XLogP3
0.5
Consensus LogP
0.59
Log S (ESOL)
-1.53
Class (ESOL)
Soluble
Log S (Ali)
-1.41
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.54
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)
-3.24

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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