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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1638802-04-6 / 3-(2-butyloctyl)thiophene
Basic Information
CAS
1638802-04-6
Multi CAS
No
Molecular Formula
C16H28S
Molecular Weight
252.500000
Exact Mass
252.191172
SMILES
CCCCCCC(CCCC)CC1=CSC=C1
InChI
InChI=1S/C16H28S/c1-3-5-7-8-10-15(9-6-4-2)13-16-11-12-17-14-16/h11-12,14-15H,3-10,13H2,1-2H3
InChIKey
ZNXNQYMWOKHZSX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
5
Fraction Csp3
0.75
Rotatable bonds
10
H-bond acceptors
1
Molar refractivity
79.8
TPSA
28.2000
LogP / Solubility
WLOGP
6.07
MLOGP
5.35
XLogP3
7.5
Consensus LogP
6.31
Log S (ESOL)
-4.79
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.54
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
0.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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