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CAS 2006277-89-8 Ethyl 3-[Hydroxy(3-pyridyl)methyl]isoxazole-4-carboxylate molecular structure lightbox
CAS RN: 2006277-89-8

Ethyl 3-[Hydroxy(3-pyridyl)methyl]isoxazole-4-carboxylate

  • Product code: SSC-094534
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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 2006277-89-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

2006277-89-8 / ethyl 3-[hydroxy(pyridin-3-yl)methyl]-1,2-oxazole-4-carboxylate

Standard CAS: 2006277-89-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2006277-89-8
Multi CAS
No
Molecular Formula
C12H12N2O4
Molecular Weight
248.230000
Exact Mass
248.079707
SMILES
CCOC(=O)C1=CON=C1C(C2=CN=CC=C2)O
InChI
InChI=1S/C12H12N2O4/c1-2-17-12(16)9-7-18-14-10(9)11(15)8-4-3-5-13-6-8/h3-7,11,15H,2H2,1H3
InChIKey
ASJAXLUGAJRHFR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
60.76
TPSA
85.45

LogP / Solubility

WLOGP
1.33
MLOGP
1.17
XLogP3
0.4
Consensus LogP
0.97
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.55
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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