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CAS 1256633-33-6 Methyl 4,5-Di(1-imidazolyl)-2-nitrobenzoate molecular structure lightbox
CAS RN: 1256633-33-6

Methyl 4,5-Di(1-imidazolyl)-2-nitrobenzoate

  • Product code: SSC-030584
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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: >97%
  • 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 1256633-33-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 1 In Stock Beijing Inquiry
0.25g >97% 1 In Stock Shenzhen Inquiry
1g >97% 1 In Stock Beijing Inquiry
5g >97% 1 In Stock Hong Kong Inquiry

1256633-33-6 / methyl 4,5-di(imidazol-1-yl)-2-nitrobenzoate

Standard CAS: 1256633-33-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1256633-33-6
Multi CAS
No
Molecular Formula
C14H11N5O4
Molecular Weight
313.270000
Exact Mass
313.081104
SMILES
COC(=O)C1=CC(=C(C=C1[N+](=O)[O-])N2C=CN=C2)N3C=CN=C3
InChI
InChI=1S/C14H11N5O4/c1-23-14(20)10-6-12(17-4-2-15-8-17)13(7-11(10)19(21)22)18-5-3-16-9-18/h2-9H,1H3
InChIKey
WDEMOZOGTCVBEX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
16
Fraction Csp3
0.07
Rotatable bonds
4
H-bond acceptors
8
Molar refractivity
78.68
TPSA
105.08

LogP / Solubility

WLOGP
1.75
MLOGP
1.56
XLogP3
1.1
Consensus LogP
1.47
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
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)
-3.39

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
2.5

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