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CAS 103044-68-4 Nonadecanophenone molecular structure lightbox
CAS RN: 103044-68-4

Nonadecanophenone

  • Product code: SSC-004492
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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: 5g
  • Available purity: ≥97%
  • 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 103044-68-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Beijing Inquiry

103044-68-4 / 1-phenylnonadecan-1-one

Nonadecanophenone | DTXSID10405305 | RefChem:365807

Standard CAS: 103044-68-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
103044-68-4
Multi CAS
No
Molecular Formula
C25H42O
Molecular Weight
358.600000
Exact Mass
358.323566
SMILES
CCCCCCCCCCCCCCCCCCC(=O)C1=CC=CC=C1
InChI
InChI=1S/C25H42O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-25(26)24-21-18-17-19-22-24/h17-19,21-22H,2-16,20,23H2,1H3
InChIKey
WTWRNRBSHQDWMY-UHFFFAOYSA-N
Synonyms
Nonadecanophenone DTXSID10405305 RefChem:365807 DTXCID80356158 n-Nonadecanophenone

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.72
Rotatable bonds
18
H-bond acceptors
1
Molar refractivity
114.94
TPSA
17.07

LogP / Solubility

WLOGP
8.52
MLOGP
7.52
XLogP3
10.6
Consensus LogP
8.88
Log S (ESOL)
-6.41
Class (ESOL)
Insoluble
Log S (Ali)
-8.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.22
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.14

Drug-likeness / Medicinal Chemistry

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

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