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CAS 1375064-66-6 Ethyl 2-Nitro-4-(1-pyrazolyl)benzoate molecular structure lightbox
CAS RN: 1375064-66-6

Ethyl 2-Nitro-4-(1-pyrazolyl)benzoate

  • Product code: SSC-047164
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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: 5g, 1g, 0.1g, 0.25g
  • Available purity: >97%
  • Inventory rows with stock: 3
  • 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 1375064-66-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >97% 4 In Stock Shenzhen Inquiry
1g >97% 2 In Stock Shanghai Inquiry
0.1g >97% 1 In Stock Beijing Inquiry
0.25g >97% 0 Out of Stock Hong Kong Inquiry

1375064-66-6 / ethyl 2-nitro-4-pyrazol-1-ylbenzoate

Standard CAS: 1375064-66-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1375064-66-6
Multi CAS
No
Molecular Formula
C12H11N3O4
Molecular Weight
261.230000
Exact Mass
261.074956
SMILES
CCOC(=O)C1=C(C=C(C=C1)N2C=CC=N2)[N+](=O)[O-]
InChI
InChI=1S/C12H11N3O4/c1-2-19-12(16)10-5-4-9(8-11(10)15(17)18)14-7-3-6-13-14/h3-8H,2H2,1H3
InChIKey
GLXZTAMHMOVJEM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
66.17
TPSA
87.26

LogP / Solubility

WLOGP
1.96
MLOGP
1.73
XLogP3
1.9
Consensus LogP
1.86
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.92

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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