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CAS 53940-11-7 METHYL 3-CYANOPYRIDINE-2-CARBOXYLATE molecular structure lightbox
CAS RN: 53940-11-7

METHYL 3-CYANOPYRIDINE-2-CARBOXYLATE

  • Product code: SSC-161365
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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 53940-11-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

53940-11-7 / methyl 2-cyanopyridine-3-carboxylate

Standard CAS: 53940-11-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
53940-11-7
Multi CAS
Yes
Molecular Formula
C8H6N2O2
Molecular Weight
162.150000
Exact Mass
162.042927
InChI
InChI=1S/C8H6N2O2/c1-12-8(11)7-6(5-9)3-2-4-10-7/h2-4H,1H3
InChIKey
GAWKMHTZRPFQCO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
40.29
TPSA
62.98

LogP / Solubility

WLOGP
0.74
MLOGP
0.65
XLogP3
0.8
Consensus LogP
0.73
Log S (ESOL)
-1.62
Class (ESOL)
Soluble
Log S (Ali)
-1.42
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.45
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)
-3.18

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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