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CAS 1105191-49-8 Methyl 5-(2,4-Difluorophenyl)isoxazole-3-carboxylate molecular structure lightbox
CAS RN: 1105191-49-8

Methyl 5-(2,4-Difluorophenyl)isoxazole-3-carboxylate

  • Product code: SSC-011558
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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: 0.25g, 0.1g, 1g, 5g
  • Available purity: >97%
  • Inventory rows with stock: 1
  • 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 1105191-49-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >97% 1 In Stock Shenzhen Inquiry
0.1g >97% 0 Out of Stock Shanghai Inquiry
1g >97% 0 Out of Stock Hong Kong Inquiry
5g >97% 0 Out of Stock Beijing Inquiry

1105191-49-8 / methyl 5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxylate

methyl 5-(2,4-difluorophenyl)isoxazole-3-carboxylate | methyl 5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxylate | MFCD11986431

Standard CAS: 1105191-49-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1105191-49-8
Multi CAS
Yes
Molecular Formula
C11H7F2NO3
Molecular Weight
239.170000
Exact Mass
239.039399
SMILES
COC(=O)C1=NOC(=C1)C2=C(C=C(C=C2)F)F
InChI
InChI=1S/C11H7F2NO3/c1-16-11(15)9-5-10(17-14-9)7-3-2-6(12)4-8(7)13/h2-5H,1H3
InChIKey
FVQQUERDPUGSJW-UHFFFAOYSA-N
Synonyms
methyl 5-(2,4-difluorophenyl)isoxazole-3-carboxylate methyl 5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxylate MFCD11986431 Methyl5-(2,4-Difluorophenyl)isoxazole-3-carboxylate F2135-0557

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
53.19
TPSA
52.33

LogP / Solubility

WLOGP
2.41
MLOGP
2.12
XLogP3
2.4
Consensus LogP
2.31
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
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)
-2.47

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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