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CAS 109558-73-8 5-Biphenyl-4-ylisoxazole-3-carboxylic acid molecular structure lightbox
CAS RN: 109558-73-8

5-Biphenyl-4-ylisoxazole-3-carboxylic acid

  • Product code: SSC-010934
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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: 1g
  • 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 109558-73-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

109558-73-8 / 5-(4-phenylphenyl)-1,2-oxazole-3-carboxylic acid

5-biphenyl-4-ylisoxazole-3-carboxylic acid | 5-(4-phenylphenyl)-1,2-oxazole-3-carboxylic acid | MFCD07377150

Standard CAS: 109558-73-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
109558-73-8
Multi CAS
No
Molecular Formula
C16H11NO3
Molecular Weight
265.260000
Exact Mass
265.073893
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC(=NO3)C(=O)O
InChI
InChI=1S/C16H11NO3/c18-16(19)14-10-15(20-17-14)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-10H,(H,18,19)
InChIKey
BNXVUFWYOPFLPL-UHFFFAOYSA-N
Synonyms
5-biphenyl-4-ylisoxazole-3-carboxylic acid 5-(4-phenylphenyl)-1,2-oxazole-3-carboxylic acid MFCD07377150 5-{[1,1'-biphenyl]-4-yl}-1,2-oxazole-3-carboxylic acid 5-([1,1'-biphenyl]-4-yl)isoxazole-3-carboxylic acid

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
17
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
74.33
TPSA
63.33

LogP / Solubility

WLOGP
3.71
MLOGP
3.27
XLogP3
3.6
Consensus LogP
3.53
Log S (ESOL)
-4.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.82
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.71

Drug-likeness / Medicinal Chemistry

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

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