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: 0.1g
- Available purity: ＞95%
- 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 |
|---|---|---|---|---|
| 0.1g | ＞95% | 0 Out of Stock | Hong Kong | Inquiry |
1807512-40-8 / 2-(2-azidoethyldisulfanyl)ethanamine
Basic Information
CAS
1807512-40-8
Multi CAS
No
Molecular Formula
C4H10N4S2
Molecular Weight
178.300000
Exact Mass
178.034689
SMILES
C(CSSCCN=[N+]=[N-])N
InChI
InChI=1S/C4H10N4S2/c5-1-3-9-10-4-2-7-8-6/h1-5H2
InChIKey
OCLWTYKOHAVGIZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
1
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
47.98
TPSA
74.78
LogP / Solubility
WLOGP
1.64
MLOGP
1.44
XLogP3
0.9
Consensus LogP
1.33
Log S (ESOL)
-1.58
Class (ESOL)
Soluble
Log S (Ali)
-2.2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
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)
-2.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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