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CAS 22996-21-0 4-METHOXY-2-NITRO-BENZALDEHYDE molecular structure lightbox
CAS RN: 22996-21-0

4-METHOXY-2-NITRO-BENZALDEHYDE

  • Product code: SSC-111724
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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, 25g, 100g
  • Available purity: >97%
  • Inventory rows with stock: 2
  • 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 22996-21-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 3 In Stock Shanghai Inquiry
5g >97% 2 In Stock Shenzhen Inquiry
10g >97% 0 Out of Stock Hong Kong Inquiry
25g >97% 0 Out of Stock Shanghai Inquiry
100g >97% 0 Out of Stock Shenzhen Inquiry

22996-21-0 / 4-methoxy-2-nitrobenzaldehyde

Standard CAS: 22996-21-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22996-21-0
Multi CAS
No
Molecular Formula
C8H7NO4
Molecular Weight
181.150000
Exact Mass
181.037508
SMILES
COC1=CC(=C(C=C1)C=O)[N+](=O)[O-]
InChI
InChI=1S/C8H7NO4/c1-13-7-3-2-6(5-10)8(4-7)9(11)12/h2-5H,1H3
InChIKey
KLTDQLIGNSBZPO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
45.04
TPSA
69.44

LogP / Solubility

WLOGP
1.42
MLOGP
1.24
XLogP3
1.3
Consensus LogP
1.32
Log S (ESOL)
-2
Class (ESOL)
Soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.37
Class (SILICOS-IT)
Moderately 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)
-2.82

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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