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: 100g
- 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 |
|---|---|---|---|---|
| 100g | >97% | 0 Out of Stock | Beijing | Inquiry |
26272-90-2 / hexadecyl carbonochloridate
Basic Information
CAS
26272-90-2
Multi CAS
No
Molecular Formula
C17H33ClO2
Molecular Weight
304.900000
Exact Mass
304.216908
SMILES
CCCCCCCCCCCCCCCCOC(=O)Cl
InChI
InChI=1S/C17H33ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17(18)19/h2-16H2,1H3
InChIKey
HOQUWXSARQBQCW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Fraction Csp3
0.94
Rotatable bonds
15
H-bond acceptors
2
Molar refractivity
87.51
TPSA
26.3
LogP / Solubility
WLOGP
6.84
MLOGP
6.03
XLogP3
8.8
Consensus LogP
7.22
Log S (ESOL)
-5.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.12
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
0.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
