CAS RN: 1641578-95-1
(E)-ethyl 3-(2-aMino-5-(benzylthio)phenyl)acrylate
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: SSC-071648
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: 0.25g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 0.25g | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
1641578-95-1 / ethyl (E)-3-(2-amino-5-benzylsulfanylphenyl)prop-2-enoate
Basic Information
CAS
1641578-95-1
Multi CAS
No
Molecular Formula
C18H19NO2S
Molecular Weight
313.400000
Exact Mass
313.113650
SMILES
CCOC(=O)/C=C/C1=C(C=CC(=C1)SCC2=CC=CC=C2)N
InChI
InChI=1S/C18H19NO2S/c1-2-21-18(20)11-8-15-12-16(9-10-17(15)19)22-13-14-6-4-3-5-7-14/h3-12H,2,13,19H2,1H3/b11-8+
InChIKey
XHNDRKFFPZJQQJ-DHZHZOJOSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.17
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
92.52
TPSA
52.32
LogP / Solubility
WLOGP
4.14
MLOGP
3.65
XLogP3
3.9
Consensus LogP
3.9
Log S (ESOL)
-4.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.85
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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