CAS RN: 16610-81-4
(E)-ALPHA-(4-CHLOROPHENYL)CINNAMONITRILE
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250223 | 1g | In stock | Inquiry |
- Product code: starshine_CAS16610-81-4
- Purity/Analytical Methods: >99.0%
16610-81-4 / (E)-2-(4-chlorophenyl)-3-phenylprop-2-enenitrile
Basic Information
CAS
16610-81-4
Multi CAS
No
Molecular Formula
C15H10ClN
Molecular Weight
239.700000
Exact Mass
239.050177
SMILES
C1=CC=C(C=C1)/C=C(/C#N)\C2=CC=C(C=C2)Cl
InChI
InChI=1S/C15H10ClN/c16-15-8-6-13(7-9-15)14(11-17)10-12-4-2-1-3-5-12/h1-10H/b14-10-
InChIKey
JJGLLZWUWIKTAG-UVTDQMKNSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
71.38
TPSA
23.79
LogP / Solubility
WLOGP
4.4
MLOGP
3.88
XLogP3
4.3
Consensus LogP
4.19
Log S (ESOL)
-4.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.11
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H317 (90.7%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H318 (90.7%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264+P265, P272, P280, P302+P352, P305+P354+P338, P317, P321, P333+P317, P362+P364, and P501
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