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CAS 106943-83-3 4-Pentyloxyphthalonitrile molecular structure lightbox
CAS RN: 106943-83-3

4-Pentyloxyphthalonitrile

Product Availability

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4 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260104 100mg Out of stock Inquiry
Batchno.20250924 1g Out of stock Inquiry
Batchno.20250514 250mg Out of stock Inquiry
Batchno.20251125 5g Out of stock Inquiry
  • Product code: SSC-008432
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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: ≥98%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 106943-83-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 0 Out of Stock Shenzhen Inquiry

106943-83-3 / 4-pentoxybenzene-1,2-dicarbonitrile

4-Pentyloxyphthalonitrile | DTXSID80336995 | RefChem:526267

Standard CAS: 106943-83-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
106943-83-3
Multi CAS
Yes
Molecular Formula
C13H14N2O
Molecular Weight
214.260000
Exact Mass
214.110613
SMILES
CCCCCOC1=CC(=C(C=C1)C#N)C#N
InChI
InChI=1S/C13H14N2O/c1-2-3-4-7-16-13-6-5-11(9-14)12(8-13)10-15/h5-6,8H,2-4,7H2,1H3
InChIKey
LEYRHJFOAFEIDH-UHFFFAOYSA-N
Synonyms
4-Pentyloxyphthalonitrile DTXSID80336995 RefChem:526267 DTXCID00288083 679-836-9

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
60.89
TPSA
56.81

LogP / Solubility

WLOGP
3
MLOGP
2.64
XLogP3
3.1
Consensus LogP
2.91
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.14
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
No
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
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

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