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CAS 150401-96-0 6-METHYL-BETA-OXO-2-PYRIDINEPROPANOIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 150401-96-0

6-METHYL-BETA-OXO-2-PYRIDINEPROPANOIC ACID ETHYL ESTER

  • Product code: SSC-060352
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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 150401-96-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

150401-96-0 / ethyl 3-(6-methyl-2-pyridinyl)-3-oxopropanoate

Standard CAS: 150401-96-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
150401-96-0
Multi CAS
No
Molecular Formula
C11H13NO3
Molecular Weight
207.230000
Exact Mass
207.089543
SMILES
CCOC(=O)CC(=O)C1=CC=CC(=N1)C
InChI
InChI=1S/C11H13NO3/c1-3-15-11(14)7-10(13)9-6-4-5-8(2)12-9/h4-6H,3,7H2,1-2H3
InChIKey
AFZCUUFXTFXYJV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
54.55
TPSA
56.26

LogP / Solubility

WLOGP
1.53
MLOGP
1.34
XLogP3
1.7
Consensus LogP
1.52
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
Class (SILICOS-IT)
Moderately 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)
-2.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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