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CAS 14617-86-8 P-NITROPHENYL STEARATE molecular structure lightbox
CAS RN: 14617-86-8

P-NITROPHENYL STEARATE

  • Product code: SSC-057238
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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: ＞95%
  • 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 14617-86-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

14617-86-8 / (4-nitrophenyl) octadecanoate

Standard CAS: 14617-86-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
14617-86-8
Multi CAS
No
Molecular Formula
C24H39NO4
Molecular Weight
405.600000
Exact Mass
405.287909
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C24H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(26)29-23-20-18-22(19-21-23)25(27)28/h18-21H,2-17H2,1H3
InChIKey
HAIZAZONHOVLEK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.71
Rotatable bonds
18
H-bond acceptors
4
Molar refractivity
118.28
TPSA
69.44

LogP / Solubility

WLOGP
7.76
MLOGP
6.85
XLogP3
9.9
Consensus LogP
8.17
Log S (ESOL)
-6.21
Class (ESOL)
Insoluble
Log S (Ali)
-8.49
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.9
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)
0.32

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501

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