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CAS 1094851-36-1 Dimethyl 4-Bromo-2-nitrobenzylphosphonate molecular structure lightbox
CAS RN: 1094851-36-1

Dimethyl 4-Bromo-2-nitrobenzylphosphonate

  • Product code: SSC-010877
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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, 5g, 10g, 0.1g, 0.25g
  • Available purity: ≥95%
  • 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 1094851-36-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 5 In Stock Shenzhen Inquiry
5g ≥95% 4 In Stock Hong Kong Inquiry
10g ≥95% 2 In Stock Shenzhen Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

1094851-36-1 / 4-bromo-1-(dimethoxyphosphorylmethyl)-2-nitrobenzene

Dimethyl 4-Bromo-2-nitrobenzylphosphonate | MFCD24335258 | 4-bromo-1-(dimethoxyphosphorylmethyl)-2-nitrobenzene

Standard CAS: 1094851-36-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1094851-36-1
Multi CAS
No
Molecular Formula
C9H11BrNO5P
Molecular Weight
324.060000
Exact Mass
322.955820
SMILES
COP(=O)(CC1=C(C=C(C=C1)Br)[N+](=O)[O-])OC
InChI
InChI=1S/C9H11BrNO5P/c1-15-17(14,16-2)6-7-3-4-8(10)5-9(7)11(12)13/h3-5H,6H2,1-2H3
InChIKey
GJIYFBGXDACQON-UHFFFAOYSA-N
Synonyms
Dimethyl 4-Bromo-2-nitrobenzylphosphonate MFCD24335258 4-bromo-1-(dimethoxyphosphorylmethyl)-2-nitrobenzene Dimethyl (4-bromo-2-nitrobenzyl)phosphonate C9H11BrNO5P

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
66.12
TPSA
78.67

LogP / Solubility

WLOGP
3.34
MLOGP
2.96
XLogP3
1.5
Consensus LogP
2.6
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.14
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.32

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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