CAS RN: 5395-71-1
2-ETHOXYPHENYL ISOCYANATE
Product Availability
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS5395-71-1
- Purity/Analytical Methods: >99.0%
5395-71-1 / 1-ethoxy-2-isocyanatobenzene
Basic Information
CAS
5395-71-1
Multi CAS
Yes
Molecular Formula
C9H9NO2
Molecular Weight
163.170000
Exact Mass
163.063329
InChI
InChI=1S/C9H9NO2/c1-2-12-9-6-4-3-5-8(9)10-7-11/h3-6H,2H2,1H3
InChIKey
BUIQXUQLYZPMLS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
45.39
TPSA
38.66
LogP / Solubility
WLOGP
2.05
MLOGP
1.8
XLogP3
3.1
Consensus LogP
2.32
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
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)
-2.26
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
