CAS RN: 2525-62-4
Hexyl Isocyanate
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: SSC-121032
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: 25ml
- Available purity: ≥98%
- 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 |
|---|---|---|---|---|
| 25ml | ≥98% | 0 Out of Stock | Hong Kong | Inquiry |
2525-62-4 / 1-isocyanatohexane
Basic Information
CAS
2525-62-4
Multi CAS
No
Molecular Formula
C7H13NO
Molecular Weight
127.180000
Exact Mass
127.099714
SMILES
CCCCCCN=C=O
InChI
InChI=1S/C7H13NO/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3
InChIKey
ANJPRQPHZGHVQB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.86
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
37.13
TPSA
29.43
LogP / Solubility
WLOGP
1.9
MLOGP
1.67
XLogP3
3.3
Consensus LogP
2.29
Log S (ESOL)
-1.5
Class (ESOL)
Soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.67
Class (SILICOS-IT)
Moderately 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)
-2.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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- CAS RN: 622-58-2
- Product Code: ICTT0321
- Purity/Analytical method: >98.0%(GC)
