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 | Beijing | Inquiry |
241477-71-4 / 2-bromo-3-cyclohexylthiophene
Basic Information
CAS
241477-71-4
Multi CAS
No
Molecular Formula
C10H13BrS
Molecular Weight
245.180000
Exact Mass
243.992130
SMILES
C1CCC(CC1)C2=C(SC=C2)Br
InChI
InChI=1S/C10H13BrS/c11-10-9(6-7-12-10)8-4-2-1-3-5-8/h6-8H,1-5H2
InChIKey
PQFJXHGQCXKIAA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.6
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
57.85
TPSA
28.2000
LogP / Solubility
WLOGP
4.56
MLOGP
4.02
XLogP3
5.2
Consensus LogP
4.59
Log S (ESOL)
-4.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.16
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.98
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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