CAS RN: 101685-29-4
2-Phenylprop-1-ene-1,1,3-tricarbonitrile
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250630 | 100mg / 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS101685-29-4
- Purity/Analytical Methods: >99.0%
101685-29-4 / 2-phenylprop-1-ene-1,1,3-tricarbonitrile
1-Propene-1,1,3-tricarbonitrile, 2-phenyl- | DTXSID60404984 | RefChem:235046
Basic Information
CAS
101685-29-4
Multi CAS
No
Molecular Formula
C12H7N3
Molecular Weight
193.200000
Exact Mass
193.063997
SMILES
C1=CC=C(C=C1)C(=C(C#N)C#N)CC#N
InChI
InChI=1S/C12H7N3/c13-7-6-12(11(8-14)9-15)10-4-2-1-3-5-10/h1-5H,6H2
InChIKey
OKGPOSFUSLYERN-UHFFFAOYSA-N
Synonyms
1-Propene-1,1,3-tricarbonitrile, 2-phenyl-
DTXSID60404984
RefChem:235046
DTXCID30355838
2-phenylprop-1-ene-1,1,3-tricarbonitrile
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
54.82
TPSA
71.37
LogP / Solubility
WLOGP
2.4
MLOGP
2.11
XLogP3
1.4
Consensus LogP
1.97
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.15
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)
-2.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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