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CAS 1375064-45-1 5-(4-Cyanophenyl)isoxazole-3-carboxylic Acid molecular structure lightbox
CAS RN: 1375064-45-1

5-(4-Cyanophenyl)isoxazole-3-carboxylic Acid

  • Product code: SSC-047143
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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: 0.1g, 0.25g, 1g, 5g, 10g
  • Available purity: >97%
  • Inventory rows with stock: 5
  • 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 1375064-45-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 5 In Stock Hong Kong Inquiry
0.25g >97% 2 In Stock Shenzhen Inquiry
1g >97% 2 In Stock Beijing Inquiry
5g >97% 2 In Stock Hong Kong Inquiry
10g >97% 1 In Stock Hong Kong Inquiry

1375064-45-1 / 5-(4-cyanophenyl)-1,2-oxazole-3-carboxylic acid

Standard CAS: 1375064-45-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1375064-45-1
Multi CAS
No
Molecular Formula
C11H6N2O3
Molecular Weight
214.180000
Exact Mass
214.037842
SMILES
C1=CC(=CC=C1C#N)C2=CC(=NO2)C(=O)O
InChI
InChI=1S/C11H6N2O3/c12-6-7-1-3-8(4-2-7)10-5-9(11(14)15)13-16-10/h1-5H,(H,14,15)
InChIKey
PDHRXDLHPHLFEX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
53.61
TPSA
87.12

LogP / Solubility

WLOGP
1.91
MLOGP
1.68
XLogP3
1.7
Consensus LogP
1.76
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.7
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.88
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.67

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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