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CAS 15911-11-2 5-ETHYL-ISOXAZOLE-3,4-DICARBOXYLIC ACID DIETHYL ESTER molecular structure lightbox
CAS RN: 15911-11-2

5-ETHYL-ISOXAZOLE-3,4-DICARBOXYLIC ACID DIETHYL ESTER

  • Product code: SSC-067185
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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: 10g
  • 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 15911-11-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥95% 0 Out of Stock Shanghai Inquiry

15911-11-2 / ethyl 4-acetyl-5-methyl-1,2-oxazole-3-carboxylate

Standard CAS: 15911-11-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
15911-11-2
Multi CAS
No
Molecular Formula
C9H11NO4
Molecular Weight
197.190000
Exact Mass
197.068808
SMILES
CCOC(=O)C1=NOC(=C1C(=O)C)C
InChI
InChI=1S/C9H11NO4/c1-4-13-9(12)8-7(5(2)11)6(3)14-10-8/h4H2,1-3H3
InChIKey
KABXFHWGNZLDTD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.44
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
47.2
TPSA
69.4

LogP / Solubility

WLOGP
1.36
MLOGP
1.2
XLogP3
1
Consensus LogP
1.19
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-2.16
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.43
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)
-2.96

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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