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CAS 1375064-41-7 Methyl 5-(4-Cyanophenyl)isoxazole-3-carboxylate molecular structure lightbox
CAS RN: 1375064-41-7

Methyl 5-(4-Cyanophenyl)isoxazole-3-carboxylate

  • Product code: SSC-047139
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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, 0.1g, 0.25g
  • Available purity: >95%
  • 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 1375064-41-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 4 In Stock Shanghai Inquiry
5g >95% 3 In Stock Shenzhen Inquiry
0.1g >95% 1 In Stock Shenzhen Inquiry
0.25g >95% 0 Out of Stock Beijing Inquiry

1375064-41-7 / methyl 5-(4-cyanophenyl)-1,2-oxazole-3-carboxylate

Standard CAS: 1375064-41-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1375064-41-7
Multi CAS
No
Molecular Formula
C12H8N2O3
Molecular Weight
228.200000
Exact Mass
228.053492
SMILES
COC(=O)C1=NOC(=C1)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C12H8N2O3/c1-16-12(15)10-6-11(17-14-10)9-4-2-8(7-13)3-5-9/h2-6H,1H3
InChIKey
LQMGDMIENOPHGD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
57.99
TPSA
76.12

LogP / Solubility

WLOGP
2
MLOGP
1.76
XLogP3
1.9
Consensus LogP
1.89
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.69

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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