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CAS 1071788-87-8 Ethyl 3-(4-Hydroxyphenyl)-5-Methylisoxazole-4-carboxylate molecular structure lightbox
CAS RN: 1071788-87-8

Ethyl 3-(4-Hydroxyphenyl)-5-Methylisoxazole-4-carboxylate

  • Product code: SSC-008640
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 5g, 0.25g, 0.1g
  • Available purity: >97%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1071788-87-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 4 In Stock Shanghai Inquiry
5g >97% 4 In Stock Shenzhen Inquiry
0.25g >97% 2 In Stock Shanghai Inquiry
0.1g >97% 0 Out of Stock Shenzhen Inquiry

1071788-87-8 / ethyl 3-(4-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxylate

Ethyl 3-(4-Hydroxyphenyl)-5-methylisoxazole-4-carboxylate | MFCD22372653 | Ethyl 3-(4-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxylate

Standard CAS: 1071788-87-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1071788-87-8
Multi CAS
Yes
Molecular Formula
C13H13NO4
Molecular Weight
247.250000
Exact Mass
247.084458
SMILES
CCOC(=O)C1=C(ON=C1C2=CC=C(C=C2)O)C
InChI
InChI=1S/C13H13NO4/c1-3-17-13(16)11-8(2)18-14-12(11)9-4-6-10(15)7-5-9/h4-7,15H,3H2,1-2H3
InChIKey
RMSISQARGKWFFF-UHFFFAOYSA-N
Synonyms
Ethyl 3-(4-Hydroxyphenyl)-5-methylisoxazole-4-carboxylate MFCD22372653 Ethyl 3-(4-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxylate SCHEMBL3294932 Ethyl3-(4-Hydroxyphenyl)-5-methylisoxazole-4-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.23
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
64.3
TPSA
72.56

LogP / Solubility

WLOGP
2.53
MLOGP
2.23
XLogP3
2.3
Consensus LogP
2.35
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.43

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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