CAS RN: 28395-76-8
3-CHLORO-4-METHOXYPHENYL ISOCYANATE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS28395-76-8
- Purity/Analytical Methods: >99.0%
28395-76-8 / 2-chloro-4-isocyanato-1-methoxybenzene
Basic Information
CAS
28395-76-8
Multi CAS
Yes
Molecular Formula
C8H6ClNO2
Molecular Weight
183.590000
Exact Mass
183.008706
InChI
InChI=1S/C8H6ClNO2/c1-12-8-3-2-6(10-5-11)4-7(8)9/h2-4H,1H3
InChIKey
XYRDQHNCDBDNSF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
45.79
TPSA
38.66
LogP / Solubility
WLOGP
2.32
MLOGP
2.04
XLogP3
3.5
Consensus LogP
2.62
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
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)
-2.2
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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