CAS RN: 25722-66-1
Cyanic acid (1-methylethylidene)di-4,1-phenylene ester homopolymer
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS25722-66-1
- Purity/Analytical Methods: >99.0%
25722-66-1 / [4-[2-(4-cyanatophenyl)propan-2-yl]phenyl] cyanate
Basic Information
CAS
25722-66-1
Multi CAS
No
Molecular Formula
C17H14N2O2
Molecular Weight
278.300000
Exact Mass
278.105528
SMILES
CC(C)(C1=CC=C(C=C1)OC#N)C2=CC=C(C=C2)OC#N
InChI
InChI=1S/C17H14N2O2/c1-17(2,13-3-7-15(8-4-13)20-11-18)14-5-9-16(10-6-14)21-12-19/h3-10H,1-2H3
InChIKey
AHZMUXQJTGRNHT-UHFFFAOYSA-N
Physical Properties
Physical Description
Other Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
77.49
TPSA
66.04
LogP / Solubility
WLOGP
3.73
MLOGP
3.29
XLogP3
4.1
Consensus LogP
3.71
Log S (ESOL)
-4.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.05
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-1.77
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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