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CAS 853105-37-0 4-HYDROXY-1-METHYL-6-OXO-1,6-DIHYDRO-PYRIDINE-3-CARBOXYLIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 853105-37-0

4-HYDROXY-1-METHYL-6-OXO-1,6-DIHYDRO-PYRIDINE-3-CARBOXYLIC ACID ETHYL ESTER

  • Product code: SSC-193663
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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: 5g
  • 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 853105-37-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

853105-37-0 / ethyl 4-hydroxy-1-methyl-6-oxopyridine-3-carboxylate

Standard CAS: 853105-37-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
853105-37-0
Multi CAS
No
Molecular Formula
C9H11NO4
Molecular Weight
197.190000
Exact Mass
197.068808
InChI
InChI=1S/C9H11NO4/c1-3-14-9(13)6-5-10(2)8(12)4-7(6)11/h4-5,11H,3H2,1-2H3
InChIKey
JWRGQTXEIAYASV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
49.3
TPSA
68.53

LogP / Solubility

WLOGP
0.27
MLOGP
0.24
XLogP3
0.2
Consensus LogP
0.24
Log S (ESOL)
-1.42
Class (ESOL)
Soluble
Log S (Ali)
-1.37
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.4
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)
-3.73

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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