CAS RN: 1333230-29-7
Benzonitrile, 3-(dimethylphosphinyl)-
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.20250108 | 100mg / 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1333230-29-7
- Purity/Analytical Methods: >99.0%
1333230-29-7 / 3-dimethylphosphorylbenzonitrile
Basic Information
CAS
1333230-29-7
Multi CAS
No
Molecular Formula
C9H10NOP
Molecular Weight
179.160000
Exact Mass
179.050001
SMILES
CP(=O)(C)C1=CC=CC(=C1)C#N
InChI
InChI=1S/C9H10NOP/c1-12(2,11)9-5-3-4-8(6-9)7-10/h3-6H,1-2H3
InChIKey
HFNCFDRBMPXZDD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
50.25
TPSA
40.86
LogP / Solubility
WLOGP
1.81
MLOGP
1.59
XLogP3
0.7
Consensus LogP
1.37
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.44
Class (SILICOS-IT)
Moderately 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)
-2.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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