CAS RN: 93407-96-6
2-(BENZYLOXYCARBONYLAMINO)ETHYL 4-METHYLBENZENESULFONATE
- Product code: SSC-207599
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 | Shanghai | Inquiry |
93407-96-6 / 2-(phenylmethoxycarbonylamino)ethyl 4-methylbenzenesulfonate
Basic Information
CAS
93407-96-6
Multi CAS
No
Molecular Formula
C17H19NO5S
Molecular Weight
349.400000
Exact Mass
349.098394
InChI
InChI=1S/C17H19NO5S/c1-14-7-9-16(10-8-14)24(20,21)23-12-11-18-17(19)22-13-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,18,19)
InChIKey
NJNKTPXABYMFJM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
1
Molar refractivity
88.95
TPSA
81.7
LogP / Solubility
WLOGP
2.63
MLOGP
2.33
XLogP3
2.8
Consensus LogP
2.59
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.95
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)
-2.99
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
2.5
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