CAS RN: 17176-77-1
Dibenzyl Phosphite
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.20260106 | 1g / 5g / 25g / 100g / 500g | Confirm by inquiry | Shanghai, Shandong | Inquiry |
- Product code: ICTP1016
- Purity/Analytical Methods: >95.0%(GC)
17176-77-1 / oxo-bis(phenylmethoxy)phosphanium
Basic Information
CAS
17176-77-1
Multi CAS
No
Molecular Formula
C14H14O3P+
Molecular Weight
261.230000
Exact Mass
261.068056
SMILES
C1=CC=C(C=C1)CO[P+](=O)OCC2=CC=CC=C2
InChI
InChI=1S/C14H14O3P/c15-18(16-11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10H,11-12H2/q+1
InChIKey
RQKYHDHLEMEVDR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
70.07
TPSA
35.53
LogP / Solubility
WLOGP
4.08
MLOGP
3.6
XLogP3
3
Consensus LogP
3.56
Log S (ESOL)
-4.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.46
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)
-1.42
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)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H317 (66.7%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (16.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501
