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CAS 2454-72-0 4-hydroxy-5-methoxy-2-nitrobenzaldehyde molecular structure lightbox
CAS RN: 2454-72-0

4-hydroxy-5-methoxy-2-nitrobenzaldehyde

  • Product code: SSC-119232
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2454-72-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

2454-72-0 / 4-hydroxy-5-methoxy-2-nitrobenzaldehyde

Standard CAS: 2454-72-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2454-72-0
Multi CAS
No
Molecular Formula
C8H7NO5
Molecular Weight
197.140000
Exact Mass
197.032422
SMILES
COC1=C(C=C(C(=C1)C=O)[N+](=O)[O-])O
InChI
InChI=1S/C8H7NO5/c1-14-8-2-5(4-10)6(9(12)13)3-7(8)11/h2-4,11H,1H3
InChIKey
INFACQKUQJGVFF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
46.7
TPSA
89.67

LogP / Solubility

WLOGP
1.12
MLOGP
0.99
XLogP3
0.8
Consensus LogP
0.97
Log S (ESOL)
-1.89
Class (ESOL)
Soluble
Log S (Ali)
-1.99
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.23
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.13

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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