CAS RN: 40397-90-8
3-CHLORO-2-METHYLPHENYL ISOCYANATE
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS40397-90-8
- Purity/Analytical Methods: >99.0%
40397-90-8 / 1-chloro-3-isocyanato-2-methylbenzene
Basic Information
CAS
40397-90-8
Multi CAS
No
Molecular Formula
C8H6CLNO
Molecular Weight
167.590000
Exact Mass
167.013792
InChI
InChI=1S/C8H6ClNO/c1-6-7(9)3-2-4-8(6)10-5-11/h2-4H,1H3
InChIKey
NGQMCUWZGVMILT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
43.97
TPSA
29.43
LogP / Solubility
WLOGP
2.62
MLOGP
2.3
XLogP3
3.7
Consensus LogP
2.87
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
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)
-1.89
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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- Product Code: starshine_CAS40401-41-0
- Purity/Analytical method: >99.0%
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