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CAS 104097-04-3 Diethyl 3-Nitrobenzylphosphonate molecular structure lightbox
CAS RN: 104097-04-3

Diethyl 3-Nitrobenzylphosphonate

Product Availability

Choose a grade to view its available package options.

5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251215 100mg In stock Shanghai Inquiry
Batchno.20260427 10g In stock Shanghai Inquiry
Batchno.20250115 1g In stock Shanghai Inquiry
Batchno.20260408 250mg In stock Shanghai Inquiry
Batchno.20260109 5g In stock Shanghai Inquiry
  • Product code: SSC-005863
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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, 0.1g, 0.25g, 10g, 25g
  • Available purity: >95%
  • Inventory rows with stock: 5
  • 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 104097-04-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 2 In Stock Beijing Inquiry
5g >95% 2 In Stock Hong Kong Inquiry
0.1g >95% 1 In Stock Hong Kong Inquiry
0.25g >95% 1 In Stock Shanghai Inquiry
10g >95% 1 In Stock Beijing Inquiry
25g >95% 0 Out of Stock Shenzhen Inquiry

104097-04-3 / 1-(diethoxyphosphorylmethyl)-3-nitrobenzene

Diethyl 3-Nitrobenzylphosphonate | 1-(diethoxyphosphorylmethyl)-3-nitrobenzene | MFCD22574984

Standard CAS: 104097-04-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
104097-04-3
Multi CAS
Yes
Molecular Formula
C11H16NO5P
Molecular Weight
273.220000
Exact Mass
273.076610
SMILES
CCOP(=O)(CC1=CC(=CC=C1)[N+](=O)[O-])OCC
InChI
InChI=1S/C11H16NO5P/c1-3-16-18(15,17-4-2)9-10-6-5-7-11(8-10)12(13)14/h5-8H,3-4,9H2,1-2H3
InChIKey
QNHAEKQJZUMZFT-UHFFFAOYSA-N
Synonyms
Diethyl 3-Nitrobenzylphosphonate 1-(diethoxyphosphorylmethyl)-3-nitrobenzene MFCD22574984 Diethyl [(3-nitrophenyl)methyl]phosphonate 1-(Diethoxyphosphorylmethyl)-3-nitro-benzene

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
7
H-bond acceptors
5
Molar refractivity
67.66
TPSA
78.67

LogP / Solubility

WLOGP
3.36
MLOGP
2.97
XLogP3
1.5
Consensus LogP
2.61
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.07
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2

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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