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CAS 39562-25-9 Isopropyl 2-(3-Nitrobenzylidene)-3-oxobutanoate molecular structure lightbox
CAS RN: 39562-25-9

Isopropyl 2-(3-Nitrobenzylidene)-3-oxobutanoate

  • Product code: SSC-147238
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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: 1g, 0.1g, 0.25g, 10g, 5g, 25g
  • Available purity: >97%
  • Inventory rows with stock: 8
  • 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 39562-25-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g -- 3 In Stock Hong Kong Inquiry
1g >97% 3 In Stock Shanghai Inquiry
0.1g -- 1 In Stock Shanghai Inquiry
0.1g >97% 1 In Stock Shenzhen Inquiry
0.25g -- 1 In Stock Shenzhen Inquiry
0.25g >97% 1 In Stock Shanghai Inquiry
10g -- 1 In Stock Hong Kong Inquiry
10g >97% 1 In Stock Hong Kong Inquiry
5g -- 0 Out of Stock Hong Kong Inquiry
5g >97% 0 Out of Stock Shenzhen Inquiry
25g -- 0 Out of Stock Beijing Inquiry
25g >97% 0 Out of Stock Shanghai Inquiry

39562-25-9 / propan-2-yl (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate

Standard CAS: 39562-25-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
39562-25-9
Multi CAS
Yes
Molecular Formula
C14H15NO5
Molecular Weight
277.270000
Exact Mass
277.095023
InChI
InChI=1S/C14H15NO5/c1-9(2)20-14(17)13(10(3)16)8-11-5-4-6-12(7-11)15(18)19/h4-9H,1-3H3/b13-8-
InChIKey
KSZOTXZFYCRWQK-JYRVWZFOSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
72.98
TPSA
86.51

LogP / Solubility

WLOGP
2.52
MLOGP
2.23
XLogP3
2.6
Consensus LogP
2.45
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.15
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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