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: 100g
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 100g | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
21948-70-9 / 2-methylsulfanylpyrazine
Basic Information
CAS
21948-70-9
Multi CAS
No
Molecular Formula
C5H6N2S
Molecular Weight
126.180000
Exact Mass
126.025169
SMILES
CSC1=NC=CN=C1
InChI
InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3
InChIKey
KBPBOWBQRUXMFV-UHFFFAOYSA-N
Physical Properties
Melting Point
44 - 47 °C
Boiling Point
75.00 °C. @ 5.00 mm Hg
Physical Description
Solid
low melting white crystalline solid with an ethereal sulfurous odour
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
8
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
33.81
TPSA
25.78
LogP / Solubility
WLOGP
1.2
MLOGP
1.05
XLogP3
1.2
Consensus LogP
1.15
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-1.46
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.59
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)
-2.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
