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CAS 1000529-39-4 3-Pyridinecarboxylic acid, 6-(cyanoMethyl)-, Methyl ester molecular structure lightbox
CAS RN: 1000529-39-4

3-Pyridinecarboxylic acid, 6-(cyanoMethyl)-, Methyl ester

  • Product code: SSC-000231
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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 1000529-39-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1000529-39-4 / methyl 6-(cyanomethyl)pyridine-3-carboxylate

methyl 6-(cyanomethyl)nicotinate | 1000529-39-4 | methyl 6-(cyanomethyl)pyridine-3-carboxylate

Standard CAS: 1000529-39-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1000529-39-4
Multi CAS
No
Molecular Formula
C9H8N2O2
Molecular Weight
176.170000
Exact Mass
176.058578
SMILES
COC(=O)C1=CN=C(C=C1)CC#N
InChI
InChI=1S/C9H8N2O2/c1-13-9(12)7-2-3-8(4-5-10)11-6-7/h2-3,6H,4H2,1H3
InChIKey
HKDMGDHRGHVZOP-UHFFFAOYSA-N
Synonyms
methyl 6-(cyanomethyl)nicotinate 1000529-39-4 methyl 6-(cyanomethyl)pyridine-3-carboxylate 3-Pyridinecarboxylic acid, 6-(cyanoMethyl)-, Methyl ester methyl 6-cyanomethyl-nicotinate

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
44.89
TPSA
62.98

LogP / Solubility

WLOGP
0.93
MLOGP
0.82
XLogP3
0.4
Consensus LogP
0.72
Log S (ESOL)
-1.73
Class (ESOL)
Soluble
Log S (Ali)
-1.68
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.82
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)
-3.13

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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