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CAS 957312-81-1 3-(1-METHYL-1H-PYRAZOL-4-YL)-ISOXAZOLE-5-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 957312-81-1

3-(1-METHYL-1H-PYRAZOL-4-YL)-ISOXAZOLE-5-CARBOXYLIC ACID

  • Product code: SSC-211390
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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 957312-81-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

957312-81-1 / 3-(1-methylpyrazol-4-yl)-1,2-oxazole-5-carboxylic acid

Standard CAS: 957312-81-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
957312-81-1
Multi CAS
No
Molecular Formula
C8H7N3O3
Molecular Weight
193.160000
Exact Mass
193.048741
InChI
InChI=1S/C8H7N3O3/c1-11-4-5(3-9-11)6-2-7(8(12)13)14-10-6/h2-4H,1H3,(H,12,13)
InChIKey
DDSMWOCNQXPFLN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
45.66
TPSA
81.15

LogP / Solubility

WLOGP
0.77
MLOGP
0.68
XLogP3
0.2
Consensus LogP
0.55
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-1.7
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.8
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.35

Drug-likeness / Medicinal Chemistry

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

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