![CAS 20699-86-9 5-NITRO-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID METHYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/20699-86-9.gif)
CAS RN: 20699-86-9
5-NITRO-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID METHYL ESTER
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260507 | 1g / 5g / 10g / 25g | Out of stock | 8-10 business days | Inquiry |
- Product code: SSC-097456
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, 0.25g, 100g
- Available purity: ≥97%
- Inventory rows with stock: 6
- 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 | ≥97% | 5 In Stock | Shanghai | Inquiry |
| 5g | ≥97% | 5 In Stock | Beijing | Inquiry |
| 10g | ≥97% | 4 In Stock | Beijing | Inquiry |
| 25g | ≥97% | 4 In Stock | Beijing | Inquiry |
| 0.25g | ≥97% | 3 In Stock | Beijing | Inquiry |
| 100g | ≥97% | 3 In Stock | Hong Kong | Inquiry |
20699-86-9 / methyl 5-nitro-1-benzothiophene-2-carboxylate
Basic Information
CAS
20699-86-9
Multi CAS
No
Molecular Formula
C10H7NO4S
Molecular Weight
237.230000
Exact Mass
237.009579
SMILES
COC(=O)C1=CC2=C(S1)C=CC(=C2)[N+](=O)[O-]
InChI
InChI=1S/C10H7NO4S/c1-15-10(12)9-5-6-4-7(11(13)14)2-3-8(6)16-9/h2-5H,1H3
InChIKey
OSVZEJHBIFIMJF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
59.82
TPSA
69.44
LogP / Solubility
WLOGP
2.6
MLOGP
2.29
XLogP3
3
Consensus LogP
2.63
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
Class (SILICOS-IT)
Poorly 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)
-2.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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