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CAS 1187017-25-9 3-bromo-1-methylpyrazin-2(1H)-one molecular structure lightbox
CAS RN: 1187017-25-9

3-bromo-1-methylpyrazin-2(1H)-one

  • Product code: SSC-018620
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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: 0.25g
  • 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 1187017-25-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Shenzhen Inquiry

1187017-25-9 / 3-bromo-1-methylpyrazin-2-one

3-bromo-1-methylpyrazin-2(1H)-one | 3-bromo-1-methyl-1,2-dihydropyrazin-2-one | 3-bromo-1-methylpyrazin-2-one

Standard CAS: 1187017-25-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1187017-25-9
Multi CAS
No
Molecular Formula
C5H5BrN2O
Molecular Weight
189.010000
Exact Mass
187.958530
SMILES
CN1C=CN=C(C1=O)Br
InChI
InChI=1S/C5H5BrN2O/c1-8-3-2-7-4(6)5(8)9/h2-3H,1H3
InChIKey
AUYAZFFUBLQLGL-UHFFFAOYSA-N
Synonyms
3-bromo-1-methylpyrazin-2(1H)-one 3-bromo-1-methyl-1,2-dihydropyrazin-2-one 3-bromo-1-methylpyrazin-2-one MFCD17250183 SCHEMBL925870

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.2
H-bond acceptors
3
Molar refractivity
37.18
TPSA
34.89

LogP / Solubility

WLOGP
0.54
MLOGP
0.48
XLogP3
0.6
Consensus LogP
0.54
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-1.5
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.34
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)
-3.49

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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