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CAS 101084-52-0 2-Isoxazolin-5-one,3-(4-pyridyl)-(6CI) molecular structure lightbox
CAS RN: 101084-52-0

2-Isoxazolin-5-one,3-(4-pyridyl)-(6CI)

  • Product code: SSC-001945
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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 101084-52-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

101084-52-0 / 3-pyridin-4-yl-4H-1,2-oxazol-5-one

3-(Pyridin-4-yl)isoxazol-5(4H)-one | 3-pyridin-4-yl-4H-1,2-oxazol-5-one | 2-Isoxazolin-5-one, 3-(4-pyridyl)

Standard CAS: 101084-52-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
101084-52-0
Multi CAS
No
Molecular Formula
C8H6N2O2
Molecular Weight
162.150000
Exact Mass
162.042927
SMILES
C1C(=NOC1=O)C2=CC=NC=C2
InChI
InChI=1S/C8H6N2O2/c11-8-5-7(10-12-8)6-1-3-9-4-2-6/h1-4H,5H2
InChIKey
GMEKULAASCJPNF-UHFFFAOYSA-N
Synonyms
3-(Pyridin-4-yl)isoxazol-5(4H)-one 3-pyridin-4-yl-4H-1,2-oxazol-5-one 2-Isoxazolin-5-one, 3-(4-pyridyl) 5(4H)-Isoxazolone, 3-(4-pyridinyl)- MFCD01936026

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
41.48
TPSA
51.55

LogP / Solubility

WLOGP
0.73
MLOGP
0.64
XLogP3
0.7
Consensus LogP
0.69
Log S (ESOL)
-1.61
Class (ESOL)
Soluble
Log S (Ali)
-1.42
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.44
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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