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: ＞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 |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
1392042-82-8 / 4-(3-chlorophenyl)thiophen-2-amine
Basic Information
CAS
1392042-82-8
Multi CAS
No
Molecular Formula
C10H8ClNS
Molecular Weight
209.700000
Exact Mass
209.006598
SMILES
C1=CC(=CC(=C1)Cl)C2=CSC(=C2)N
InChI
InChI=1S/C10H8ClNS/c11-9-3-1-2-7(4-9)8-5-10(12)13-6-8/h1-6H,12H2
InChIKey
YBENWBHIGQOKEQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
59.18
TPSA
26.02
LogP / Solubility
WLOGP
3.65
MLOGP
3.21
XLogP3
3.5
Consensus LogP
3.45
Log S (ESOL)
-4
Class (ESOL)
Slightly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.17
Class (SILICOS-IT)
Slightly 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)
-1.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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