CAS RN: 2422-91-5
METHYLIDYNETRI-P-PHENYLENE TRIISOCYANATE
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250924 | 25g / 100g / 500g | Confirm by inquiry | Shanghai, Shandong, Chongqing | Inquiry |
- Product code: starshine_CAS2422-91-5
- Purity/Analytical Methods: >99.0%
2422-91-5 / 1-[bis(4-isocyanatophenyl)methyl]-4-isocyanatobenzene
Basic Information
CAS
2422-91-5
Multi CAS
No
Molecular Formula
C22H13N3O3
Molecular Weight
367.400000
Exact Mass
367.095691
SMILES
C1=CC(=CC=C1C(C2=CC=C(C=C2)N=C=O)C3=CC=C(C=C3)N=C=O)N=C=O
InChI
InChI=1S/C22H13N3O3/c26-13-23-19-7-1-16(2-8-19)22(17-3-9-20(10-4-17)24-14-27)18-5-11-21(12-6-18)25-15-28/h1-12,22H
InChIKey
LTIKIBFTASQKMM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
18
Fraction Csp3
0.05
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
103.62
TPSA
88.29
LogP / Solubility
WLOGP
4.77
MLOGP
4.22
XLogP3
7.7
Consensus LogP
5.56
Log S (ESOL)
-5.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.73
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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