CAS RN: 1049026-49-4
2-BROMO-5-(METHYLTHIO)PYRAZINE
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: SSC-006651
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: 10g, 25g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
1049026-49-4 / 2-bromo-5-methylsulfanylpyrazine
2-bromo-5-(methylsulfanyl)pyrazine | DTXSID60673178 | RefChem:257301
Basic Information
CAS
1049026-49-4
Multi CAS
No
Molecular Formula
C5H5BrN2S
Molecular Weight
205.080000
Exact Mass
203.935680
SMILES
CSC1=CN=C(C=N1)Br
InChI
InChI=1S/C5H5BrN2S/c1-9-5-3-7-4(6)2-8-5/h2-3H,1H3
InChIKey
ADYYWEIFRRHWRJ-UHFFFAOYSA-N
Synonyms
2-bromo-5-(methylsulfanyl)pyrazine
DTXSID60673178
RefChem:257301
DTXCID70623927
2-Bromo-5-(methylthio)pyrazine
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
41.51
TPSA
25.78
LogP / Solubility
WLOGP
1.96
MLOGP
1.73
XLogP3
1.7
Consensus LogP
1.8
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.74
Class (SILICOS-IT)
Moderately 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)
-2.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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