![CAS 40312-30-9 Methanone, (2-aMino-4,5,6,7-tetrahydrobenzo[b]thien-3-yl)(4-Methoxyphenyl)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/40312-30-9.gif)
CAS RN: 40312-30-9
Methanone, (2-aMino-4,5,6,7-tetrahydrobenzo[b]thien-3-yl)(4-Methoxyphenyl)-
- Product code: SSC-148451
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 |
40312-30-9 / (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methoxyphenyl)methanone
Basic Information
CAS
40312-30-9
Multi CAS
No
Molecular Formula
C16H17NO2S
Molecular Weight
287.400000
Exact Mass
287.098000
InChI
InChI=1S/C16H17NO2S/c1-19-11-8-6-10(7-9-11)15(18)14-12-4-2-3-5-13(12)20-16(14)17/h6-9H,2-5,17H2,1H3
InChIKey
IQHWZRXYZAPXKD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
11
Fraction Csp3
0.31
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
81.8
TPSA
52.32
LogP / Solubility
WLOGP
3.45
MLOGP
3.05
XLogP3
4.3
Consensus LogP
3.6
Log S (ESOL)
-4
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.75
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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