CAS RN: 16640-68-9
(Triphenylphosphoranylidene)acetonitrile
Product Availability
Choose a grade to view its available package options.
7 package records7 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251230 | 100g | In stock | Shanghai, Tianjin, Wuhan | Inquiry |
| Batchno.20260530 | 10g | In stock | Shanghai, Shenzhen, Wuhan | Inquiry |
| Batchno.20251005 | 1g | In stock | Shanghai, Shenzhen, Tianjin | Inquiry |
| Batchno.20251014 | 1kg | In stock | Shanghai | Inquiry |
| Batchno.20260520 | 25g | In stock | Shanghai, Shenzhen, Tianjin, Wuhan | Inquiry |
| Batchno.20260307 | 500g | In stock | Shanghai | Inquiry |
| Batchno.20260513 | 5g | In stock | Shanghai, Shenzhen, Tianjin | Inquiry |
- Product code: ICTT1958
- Purity/Analytical Methods: >98.0%(HPLC)(N)
16640-68-9 / 2-(triphenyl-lambda5-phosphanylidene)acetonitrile
Basic Information
CAS
16640-68-9
Multi CAS
No
Molecular Formula
C20H16NP
Molecular Weight
301.300000
Exact Mass
301.102037
SMILES
C1=CC=C(C=C1)P(=CC#N)(C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C20H16NP/c21-16-17-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,17H
InChIKey
APISVOVOJVZIBA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
18
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
96.83
TPSA
23.79
LogP / Solubility
WLOGP
3.31
MLOGP
2.92
XLogP3
3.8
Consensus LogP
3.34
Log S (ESOL)
-4.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.72
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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