CAS RN: 87462-63-3
6-Heptyn-1-ol, 1-(4-methylbenzenesulfonate)
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-197449
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 |
87462-63-3 / hept-6-ynyl 4-methylbenzenesulfonate
Basic Information
CAS
87462-63-3
Multi CAS
Yes
Molecular Formula
C14H18O3S
Molecular Weight
266.360000
Exact Mass
266.097666
InChI
InChI=1S/C14H18O3S/c1-3-4-5-6-7-12-17-18(15,16)14-10-8-13(2)9-11-14/h1,8-11H,4-7,12H2,2H3
InChIKey
XYHZCWQGARGTDB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
7
H-bond acceptors
3
Molar refractivity
71.62
TPSA
43.37
LogP / Solubility
WLOGP
2.89
MLOGP
2.55
XLogP3
3.3
Consensus LogP
2.91
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.63
Class (SILICOS-IT)
Slightly 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)
-2.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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