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: 5g
- Available purity: ≥98%
- 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 |
|---|---|---|---|---|
| 5g | ≥98% | 0 Out of Stock | Beijing | Inquiry |
69226-51-3 / 2,2,2-trichloroethyl sulfamate
Basic Information
CAS
69226-51-3
Multi CAS
No
Molecular Formula
C2H4CL3NO3S
Molecular Weight
228.500000
Exact Mass
226.897747
InChI
InChI=1S/C2H4Cl3NO3S/c3-2(4,5)1-9-10(6,7)8/h1H2,(H2,6,7,8)
InChIKey
VOKONKGVTXWZJI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
39.35
TPSA
69.39
LogP / Solubility
WLOGP
0.58
MLOGP
0.51
XLogP3
0.8
Consensus LogP
0.63
Log S (ESOL)
-1.49
Class (ESOL)
Soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.86
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)
-3.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
