CAS RN: 15586-23-9
HEXYL ISOCYANIDE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250923 | 10mg / 25mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS15586-23-9
- Purity/Analytical Methods: >99.0%
15586-23-9 / 1-isocyanohexane
Basic Information
CAS
15586-23-9
Multi CAS
No
Molecular Formula
C7H13N
Molecular Weight
111.180000
Exact Mass
111.104799
SMILES
CCCCCC[N+]#[C-]
InChI
InChI=1S/C7H13N/c1-3-4-5-6-7-8-2/h3-7H2,1H3
InChIKey
AWJCOFYWVBNFET-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.86
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
35.61
TPSA
4.36
LogP / Solubility
WLOGP
2.49
MLOGP
2.18
XLogP3
2.2
Consensus LogP
2.29
Log S (ESOL)
-1.83
Class (ESOL)
Soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
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)
-1.63
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
Safety & Transport
Pictogram(s)
Flammable
Acute Toxic
Signal
Danger
GHS Hazard Statements
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal]
H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P316, P321, P330, P361+P364, P370+P378, P403+P233, P403+P235, P405, and P501
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