CAS RN: 20392-34-1
2-ETHYLHEXYL ISOCYANATE 98
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS20392-34-1
- Purity/Analytical Methods: >99.0%
20392-34-1 / 3-(isocyanatomethyl)heptane
Basic Information
CAS
20392-34-1
Multi CAS
No
Molecular Formula
C9H17NO
Molecular Weight
155.240000
Exact Mass
155.131014
SMILES
CCCCC(CC)CN=C=O
InChI
InChI=1S/C9H17NO/c1-3-5-6-9(4-2)7-10-8-11/h9H,3-7H2,1-2H3
InChIKey
BHDCTKUOBUNTTP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.89
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
46.29
TPSA
29.43
LogP / Solubility
WLOGP
2.54
MLOGP
2.23
XLogP3
4.1
Consensus LogP
2.96
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.67
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.5
Class (SILICOS-IT)
Poorly 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)
-1.86
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
2
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