CAS RN: 19397-74-1
4,5-DIHYDRO-2-(ETHOXYCARBONYL)NAPTHO(1,2-B)THIOPENE
- Product code: SSC-091606
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 |
19397-74-1 / ethyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
Basic Information
CAS
19397-74-1
Multi CAS
No
Molecular Formula
C15H14O2S
Molecular Weight
258.300000
Exact Mass
258.071451
SMILES
CCOC(=O)C1=CC2=C(S1)C3=CC=CC=C3CC2
InChI
InChI=1S/C15H14O2S/c1-2-17-15(16)13-9-11-8-7-10-5-3-4-6-12(10)14(11)18-13/h3-6,9H,2,7-8H2,1H3
InChIKey
VAEWXGXOYMXYFS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
73.12
TPSA
26.3
LogP / Solubility
WLOGP
3.69
MLOGP
3.25
XLogP3
4.1
Consensus LogP
3.68
Log S (ESOL)
-4.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.34
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.64
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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- CAS RN: 19402-33-6
- Product Code: starshine_CAS19402-33-6
- Purity/Analytical method: >99.0%
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