CAS RN: 1552-41-6
Diethyl (4-Cyanobenzyl)phosphonate
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250316 | 1g / 5g / 25g | Confirm by inquiry | Shanghai, Shandong | Inquiry |
- Product code: SSC-064494
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5g
- Available purity: ≥97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥97% | 0 Out of Stock | Beijing | Inquiry |
1552-41-6 / 4-(diethoxyphosphorylmethyl)benzonitrile
Basic Information
CAS
1552-41-6
Multi CAS
No
Molecular Formula
C12H16NO3P
Molecular Weight
253.230000
Exact Mass
253.086780
SMILES
CCOP(=O)(CC1=CC=C(C=C1)C#N)OCC
InChI
InChI=1S/C12H16NO3P/c1-3-15-17(14,16-4-2)10-12-7-5-11(9-13)6-8-12/h5-8H,3-4,10H2,1-2H3
InChIKey
MFXWOYIWKNJHPC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
65.72
TPSA
59.32
LogP / Solubility
WLOGP
3.32
MLOGP
2.93
XLogP3
1.4
Consensus LogP
2.55
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.79
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Acute Toxic
Irritant
Signal
Danger
GHS Hazard Statements
H301+H311+H331 (50%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501
