CAS RN: 614-90-4
TOLYLENE 2,5-DIISOCYANATE
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS614-90-4
- Purity/Analytical Methods: >99.0%
614-90-4 / 1,4-diisocyanato-2-methylbenzene
Basic Information
CAS
614-90-4
Multi CAS
No
Molecular Formula
C9H6N2O2
Molecular Weight
174.160000
Exact Mass
174.042927
InChI
InChI=1S/C9H6N2O2/c1-7-4-8(10-5-12)2-3-9(7)11-6-13/h2-4H,1H3
InChIKey
DKBHJZFJCDOGOY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
46.74
TPSA
58.86
LogP / Solubility
WLOGP
1.93
MLOGP
1.69
XLogP3
3.9
Consensus LogP
2.51
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.63
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)
-2.41
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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