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CAS 161082-75-3 4-Dodecyloxyphthalonitrile molecular structure lightbox
CAS RN: 161082-75-3

4-Dodecyloxyphthalonitrile

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251231 1g Out of stock Inquiry
  • Product code: SSC-068832
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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: ≥99%
  • 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 161082-75-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥99% 0 Out of Stock Shenzhen Inquiry

161082-75-3 / 4-dodecoxybenzene-1,2-dicarbonitrile

Standard CAS: 161082-75-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
161082-75-3
Multi CAS
No
Molecular Formula
C20H28N2O
Molecular Weight
312.400000
Exact Mass
312.220164
SMILES
CCCCCCCCCCCCOC1=CC(=C(C=C1)C#N)C#N
InChI
InChI=1S/C20H28N2O/c1-2-3-4-5-6-7-8-9-10-11-14-23-20-13-12-18(16-21)19(15-20)17-22/h12-13,15H,2-11,14H2,1H3
InChIKey
SWVGQFFVXRAJRQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
12
H-bond acceptors
3
Molar refractivity
93.21
TPSA
56.81

LogP / Solubility

WLOGP
5.73
MLOGP
5.06
XLogP3
6.9
Consensus LogP
5.9
Log S (ESOL)
-4.79
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.89
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501

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