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: 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
30290-53-0 / sodium 3-prop-2-ynoxypropane-1-sulfonate
Basic Information
CAS
30290-53-0
Multi CAS
Yes
Molecular Formula
C6H9NAO4S
Molecular Weight
200.190000
Exact Mass
200.011924
InChI
InChI=1S/C6H10O4S.Na/c1-2-4-10-5-3-6-11(7,8)9;/h1H,3-6H2,(H,7,8,9);/q;+1/p-1
InChIKey
ZUCPIMRYPXHJIP-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.67
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
38.83
TPSA
66.43
LogP / Solubility
WLOGP
-3.42
MLOGP
-3.01
XLogP3
-3.42
Consensus LogP
-3.28
Log S (ESOL)
1.41
Class (ESOL)
Highly soluble
Log S (Ali)
1.27
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.28
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)
-6.37
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
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