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CAS 853109-70-3 4-CHLORO-1,5-DIMETHYL-6-OXO-1,6-DIHYDRO-PYRIDINE-3-CARBOXYLIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 853109-70-3

4-CHLORO-1,5-DIMETHYL-6-OXO-1,6-DIHYDRO-PYRIDINE-3-CARBOXYLIC ACID ETHYL ESTER

  • Product code: SSC-193665
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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 853109-70-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

853109-70-3 / ethyl 4-chloro-1,5-dimethyl-6-oxopyridine-3-carboxylate

Standard CAS: 853109-70-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
853109-70-3
Multi CAS
No
Molecular Formula
C10H12CLNO3
Molecular Weight
229.660000
Exact Mass
229.050571
InChI
InChI=1S/C10H12ClNO3/c1-4-15-10(14)7-5-12(3)9(13)6(2)8(7)11/h5H,4H2,1-3H3
InChIKey
LRPZMBUONONUPF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
57.39
TPSA
48.3

LogP / Solubility

WLOGP
1.52
MLOGP
1.34
XLogP3
1
Consensus LogP
1.29
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
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)
-3.04

Drug-likeness / Medicinal Chemistry

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

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