Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 5g, 10g, 25g, 100g, 500g
- Available purity: ≥98%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥98% | 5 In Stock | Shanghai | Inquiry |
| 5g | ≥98% | 5 In Stock | Beijing | Inquiry |
| 10g | ≥98% | 5 In Stock | Hong Kong | Inquiry |
| 25g | ≥98% | 1 In Stock | Hong Kong | Inquiry |
| 100g | ≥98% | 0 Out of Stock | Hong Kong | Inquiry |
| 500g | ≥98% | 0 Out of Stock | Beijing | Inquiry |
81452-54-2 / methyl 3-methylthiophene-2-carboxylate
Basic Information
CAS
81452-54-2
Multi CAS
Yes
Molecular Formula
C7H8O2S
Molecular Weight
156.200000
Exact Mass
156.024501
InChI
InChI=1S/C7H8O2S/c1-5-3-4-10-6(5)7(8)9-2/h3-4H,1-2H3
InChIKey
BRWROFVPMUPMJQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
40.4
TPSA
26.3
LogP / Solubility
WLOGP
1.84
MLOGP
1.62
XLogP3
2.2
Consensus LogP
1.89
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.17
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.33
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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5-Methyl-2-(2-nitroanilino)-3-thiophenecarbonitrile
- CAS RN: 138564-59-7
- Product Code: SSC-048535
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