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: 25g
- Available purity: 0
- 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 |
|---|---|---|---|---|
| 25g | 0 | 0 Out of Stock | Beijing | Inquiry |
4477-28-5 / 4-anilinobenzenediazonium;hydrogen sulfate
Basic Information
CAS
4477-28-5
Multi CAS
Yes
Molecular Formula
C12H11N3O4S
Molecular Weight
293.300000
Exact Mass
293.047027
InChI
InChI=1S/C12H10N3.H2O4S/c13-15-12-8-6-11(7-9-12)14-10-4-2-1-3-5-10;1-5(2,3)4/h1-9,14H;(H2,1,2,3,4)/q+1;/p-1
InChIKey
FMRQRWPEQSPSDG-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
73.24
TPSA
117.61
LogP / Solubility
WLOGP
2.92
MLOGP
2.58
XLogP3
2.92
Consensus LogP
2.81
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.23
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
