CAS RN: 612504-42-4
3-Thiophenecarbonitrile,2-amino-5-cyclopentyl-(9CI)
- Product code: SSC-170028
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
612504-42-4 / 2-amino-5-cyclopentylthiophene-3-carbonitrile
Basic Information
CAS
612504-42-4
Multi CAS
No
Molecular Formula
C10H12N2S
Molecular Weight
192.280000
Exact Mass
192.072120
InChI
InChI=1S/C10H12N2S/c11-6-8-5-9(13-10(8)12)7-3-1-2-4-7/h5,7H,1-4,12H2
InChIKey
WZPDALKEHHNBPR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.66
TPSA
49.81
LogP / Solubility
WLOGP
2.86
MLOGP
2.52
XLogP3
3.2
Consensus LogP
2.86
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.4
Class (SILICOS-IT)
Poorly 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)
-1.86
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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