CAS RN: 3899-90-9
3-Nitrophenyl p-Toluenesulfonate
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: SSC-146607
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: ＞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 |
|---|---|---|---|---|
| 25g | ＞95% | 0 Out of Stock | Hong Kong | Inquiry |
3899-90-9 / (3-nitrophenyl) 4-methylbenzenesulfonate
Basic Information
CAS
3899-90-9
Multi CAS
No
Molecular Formula
C13H11NO5S
Molecular Weight
293.300000
Exact Mass
293.035794
InChI
InChI=1S/C13H11NO5S/c1-10-5-7-13(8-6-10)20(17,18)19-12-4-2-3-11(9-12)14(15)16/h2-9H,1H3
InChIKey
QRMMIQVSVATYQP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
72.09
TPSA
86.51
LogP / Solubility
WLOGP
2.67
MLOGP
2.36
XLogP3
3.3
Consensus LogP
2.78
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.26
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.61
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
