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: ≥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 |
|---|---|---|---|---|
| 100g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
6106-22-5 / sodium;4-aminobenzenesulfonate;dihydrate
Basic Information
CAS
6106-22-5
Multi CAS
Yes
Molecular Formula
C6H10NNAO5S
Molecular Weight
231.200000
Exact Mass
231.017738
InChI
InChI=1S/C6H7NO3S.Na.2H2O/c7-5-1-3-6(4-2-5)11(8,9)10;;;/h1-4H,7H2,(H,8,9,10);;2*1H2/q;+1;;/p-1
InChIKey
MJFZIDUBUNIFLZ-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
46.05
TPSA
146.22
LogP / Solubility
WLOGP
-4.47
MLOGP
-3.93
XLogP3
-4.47
Consensus LogP
-4.29
Log S (ESOL)
1.29
Class (ESOL)
Highly soluble
Log S (Ali)
1.77
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.43
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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