![CAS 98899-30-0 2-Amino-4,5,6,7-tetrahydro-7-oxobenzo[b]thiophene-3-carbonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/98899-30-0.gif)
CAS RN: 98899-30-0
2-Amino-4,5,6,7-tetrahydro-7-oxobenzo[b]thiophene-3-carbonitrile
- Product code: SSC-212862
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 | Shenzhen | Inquiry |
98899-30-0 / 2-amino-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carbonitrile
Basic Information
CAS
98899-30-0
Multi CAS
No
Molecular Formula
C9H8N2OS
Molecular Weight
192.240000
Exact Mass
192.035734
InChI
InChI=1S/C9H8N2OS/c10-4-6-5-2-1-3-7(12)8(5)13-9(6)11/h1-3,11H2
InChIKey
XMZNDMVUUNFZEB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.33
H-bond acceptors
4
H-bond donors
1
Molar refractivity
50.71
TPSA
66.88
LogP / Solubility
WLOGP
1.72
MLOGP
1.51
XLogP3
2
Consensus LogP
1.74
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.34
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)
-2.67
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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