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CAS 98996-29-3 1-Methyl-2-oxo-1,2-dihydropyridine-4-carboxylic acid ethyl ester molecular structure lightbox
CAS RN: 98996-29-3

1-Methyl-2-oxo-1,2-dihydropyridine-4-carboxylic acid ethyl ester

  • Product code: SSC-212904
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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 98996-29-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

98996-29-3 / ethyl 1-methyl-2-oxopyridine-4-carboxylate

Standard CAS: 98996-29-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
98996-29-3
Multi CAS
No
Molecular Formula
C9H11NO3
Molecular Weight
181.190000
Exact Mass
181.073893
InChI
InChI=1S/C9H11NO3/c1-3-13-9(12)7-4-5-10(2)8(11)6-7/h4-6H,3H2,1-2H3
InChIKey
INXGWUMBWHECGK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
47.64
TPSA
48.3

LogP / Solubility

WLOGP
0.56
MLOGP
0.49
XLogP3
0.3
Consensus LogP
0.45
Log S (ESOL)
-1.53
Class (ESOL)
Soluble
Log S (Ali)
-1.45
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)
-3.43

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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