CAS RN: 106144-18-7
4-Propoxyphthalonitrile
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: SSC-007957
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: 1g
- Available purity: ≥95%
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
106144-18-7 / 4-propoxybenzene-1,2-dicarbonitrile
4-Propoxyphthalonitrile | DTXSID60343304 | RefChem:100416
Basic Information
CAS
106144-18-7
Multi CAS
No
Molecular Formula
C11H10N2O
Molecular Weight
186.210000
Exact Mass
186.079313
SMILES
CCCOC1=CC(=C(C=C1)C#N)C#N
InChI
InChI=1S/C11H10N2O/c1-2-5-14-11-4-3-9(7-12)10(6-11)8-13/h3-4,6H,2,5H2,1H3
InChIKey
RDLZRCSOLOTEPK-UHFFFAOYSA-N
Synonyms
4-Propoxyphthalonitrile
DTXSID60343304
RefChem:100416
DTXCID80294384
679-837-4
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
51.66
TPSA
56.81
LogP / Solubility
WLOGP
2.22
MLOGP
1.95
XLogP3
2.2
Consensus LogP
2.12
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.07
Class (SILICOS-IT)
Poorly 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)
-2.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal]
H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, and P501
