![CAS 1455-18-1 3-Methylbenzo[b]thiophene molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/m1952-jpgcontextbwfzdgvyfhjvb3r8mzg1mjn8aw1hz2uvanblz3xoywuvadgwlzg5mze0oti1nja5mjyvtte5ntiuanbnfdjlmjyznmi1mjhim2qxn2e2mte2ztu2zti5zgyxzdy4mdm2mjq1mgi2nzu3mtq4nzk1ndfmm2u2nwiwowm1zdc.jpeg)
CAS RN: 1455-18-1
3-Methylbenzo[b]thiophene
Product Availability
Choose a grade to view its available package options.
6 package records6 with current stock2 grade groups
- Product code: SSC-056820
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥97% | 0 Out of Stock | Shanghai | Inquiry |
1455-18-1 / 3-methyl-1-benzothiophene
Basic Information
CAS
1455-18-1
Multi CAS
No
Molecular Formula
C9H8S
Molecular Weight
148.230000
Exact Mass
148.034671
SMILES
CC1=CSC2=CC=CC=C12
InChI
InChI=1S/C9H8S/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6H,1H3
InChIKey
SEBRPHZZSLCDRQ-UHFFFAOYSA-N
Physical Properties
Physical Description
Colorless liquid with a stench
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
9
Fraction Csp3
0.11
H-bond acceptors
1
Molar refractivity
46.56
TPSA
28.2000
LogP / Solubility
WLOGP
3.21
MLOGP
2.82
XLogP3
3.3
Consensus LogP
3.11
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.29
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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