CAS RN: 1428-67-7
Diarylpropionitrile
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250625 | 10mg / 50mg / 250mg / 1g | Confirm by inquiry | Shanghai | 8-10 business days | Inquiry |
- Product code: ICTB4385
- Purity/Analytical Methods: >98.0%(GC)
1428-67-7 / 2,3-bis(4-hydroxyphenyl)propanenitrile
Basic Information
CAS
1428-67-7
Multi CAS
No
Molecular Formula
C15H13NO2
Molecular Weight
239.270000
Exact Mass
239.094629
SMILES
C1=CC(=CC=C1CC(C#N)C2=CC=C(C=C2)O)O
InChI
InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2
InChIKey
GHZHWDWADLAOIQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
68.27
TPSA
64.25
LogP / Solubility
WLOGP
2.95
MLOGP
2.6
XLogP3
2.9
Consensus LogP
2.82
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.02
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Irritant
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H400 (97.5%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P264+P265, P273, P280, P305+P351+P338, P337+P317, P391, and P501
