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CAS 105985-18-0 5-chloro-3-methyl-2(1H)-Pyrazinone molecular structure lightbox
CAS RN: 105985-18-0

5-chloro-3-methyl-2(1H)-Pyrazinone

  • Product code: SSC-007620
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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: ＞97%
  • 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 105985-18-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

105985-18-0 / 5-chloro-3-methyl-1H-pyrazin-2-one

5-CHLORO-3-METHYL-2(1H)-PYRAZINONE | 5-chloro-3-methylpyrazin-2(1H)-one | 5-CHLORO-3-METHYL-1H-PYRAZIN-2-ONE

Standard CAS: 105985-18-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
105985-18-0
Multi CAS
Yes
Molecular Formula
C5H5ClN2O
Molecular Weight
144.560000
Exact Mass
144.009041
SMILES
CC1=NC(=CNC1=O)Cl
InChI
InChI=1S/C5H5ClN2O/c1-3-5(9)7-2-4(6)8-3/h2H,1H3,(H,7,9)
InChIKey
RPSYCJIAXZWJQS-UHFFFAOYSA-N
Synonyms
5-CHLORO-3-METHYL-2(1H)-PYRAZINONE 5-chloro-3-methylpyrazin-2(1H)-one 5-CHLORO-3-METHYL-1H-PYRAZIN-2-ONE MFCD15144356 2(1H)-Pyrazinone, 5-chloro-3-methyl-

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
34.6
TPSA
45.75

LogP / Solubility

WLOGP
0.73
MLOGP
0.64
XLogP3
0.1
Consensus LogP
0.49
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-1.27
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.21
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)
-3.08

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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