CAS RN: 86-84-0
1-Naphthyl Isocyanate
Product Availability
Choose a grade to view its available package options.
6 package records6 with current stock3 grade groups
- Product code: ICTI0125
- Purity/Analytical Methods: >99.0%(GC)
86-84-0 / 1-isocyanatonaphthalene
Basic Information
CAS
86-84-0
Multi CAS
Yes
Molecular Formula
C11H7NO
Molecular Weight
169.180000
Exact Mass
169.052764
InChI
InChI=1S/C11H7NO/c13-8-12-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H
InChIKey
BDQNKCYCTYYMAA-UHFFFAOYSA-N
Physical Properties
Physical Description
Colorless nearly odorless liquid; Vapors have a pungent odor of isocyanates; [Merck Index] Faintly yellow-green liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
51.73
TPSA
29.43
LogP / Solubility
WLOGP
2.81
MLOGP
2.47
XLogP3
3.7
Consensus LogP
2.99
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.21
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.76
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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