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CAS 14997-05-8 3-Pyridinecarboxylicacid,1,4,5,6-tetrahydro-,methylester(9CI) molecular structure lightbox
CAS RN: 14997-05-8

3-Pyridinecarboxylicacid,1,4,5,6-tetrahydro-,methylester(9CI)

  • Product code: SSC-059920
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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 14997-05-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

14997-05-8 / methyl 1,2,3,4-tetrahydropyridine-5-carboxylate

Standard CAS: 14997-05-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
14997-05-8
Multi CAS
No
Molecular Formula
C7H11NO2
Molecular Weight
141.170000
Exact Mass
141.078979
SMILES
COC(=O)C1=CNCCC1
InChI
InChI=1S/C7H11NO2/c1-10-7(9)6-3-2-4-8-5-6/h5,8H,2-4H2,1H3
InChIKey
OHOMMMWAZVAKNI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.57
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
37.34
TPSA
38.33

LogP / Solubility

WLOGP
0.43
MLOGP
0.37
XLogP3
0.7
Consensus LogP
0.5
Log S (ESOL)
-0.92
Class (ESOL)
Very soluble
Log S (Ali)
-1.03
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.05
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)
-3.28

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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