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CAS 25680-53-9 3-ISOBUTYL-1H-PYRAZIN-2-ONE molecular structure lightbox
CAS RN: 25680-53-9

3-ISOBUTYL-1H-PYRAZIN-2-ONE

  • Product code: SSC-122042
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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 25680-53-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Shenzhen Inquiry

25680-53-9 / 3-(2-methylpropyl)-1H-pyrazin-2-one

Standard CAS: 25680-53-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25680-53-9
Multi CAS
No
Molecular Formula
C8H12N2O
Molecular Weight
152.190000
Exact Mass
152.094963
SMILES
CC(C)CC1=NC=CNC1=O
InChI
InChI=1S/C8H12N2O/c1-6(2)5-7-8(11)10-4-3-9-7/h3-4,6H,5H2,1-2H3,(H,10,11)
InChIKey
HDLZGLIOVZJBEE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
43.4
TPSA
45.75

LogP / Solubility

WLOGP
0.97
MLOGP
0.85
XLogP3
0.5
Consensus LogP
0.77
Log S (ESOL)
-1.67
Class (ESOL)
Soluble
Log S (Ali)
-1.51
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.69
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)
-2.96

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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