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CAS 450357-85-4 Ethyl 2-(4-Nitro-1-naphthyl)acetate molecular structure lightbox
CAS RN: 450357-85-4

Ethyl 2-(4-Nitro-1-naphthyl)acetate

  • Product code: SSC-152898
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 450357-85-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 1 In Stock Shanghai Inquiry
0.25g ≥95% 1 In Stock Hong Kong Inquiry
1g ≥95% 1 In Stock Beijing Inquiry
5g ≥95% 1 In Stock Shanghai Inquiry

450357-85-4 / ethyl 2-(4-nitronaphthalen-1-yl)acetate

Standard CAS: 450357-85-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
450357-85-4
Multi CAS
No
Molecular Formula
C14H13NO4
Molecular Weight
259.260000
Exact Mass
259.084458
InChI
InChI=1S/C14H13NO4/c1-2-19-14(16)9-10-7-8-13(15(17)18)12-6-4-3-5-11(10)12/h3-8H,2,9H2,1H3
InChIKey
WCIOYYOOLMGUQQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.21
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
70.94
TPSA
69.44

LogP / Solubility

WLOGP
2.85
MLOGP
2.52
XLogP3
3.2
Consensus LogP
2.86
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.19
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
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
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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