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CAS 1969-73-9 2-(2-NITROPHENYL)ACETALDEHYDE molecular structure lightbox
CAS RN: 1969-73-9

2-(2-NITROPHENYL)ACETALDEHYDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260204 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1969-73-9
  • Purity/Analytical Methods: >99.0%
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1969-73-9 / 2-(2-nitrophenyl)acetaldehyde

Standard CAS: 1969-73-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1969-73-9
Multi CAS
No
Molecular Formula
C8H7NO3
Molecular Weight
165.150000
Exact Mass
165.042593
SMILES
C1=CC=C(C(=C1)CC=O)[N+](=O)[O-]
InChI
InChI=1S/C8H7NO3/c10-6-5-7-3-1-2-4-8(7)9(11)12/h1-4,6H,5H2
InChIKey
PFURPHRKGDQJMN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
42.86
TPSA
60.21

LogP / Solubility

WLOGP
1.34
MLOGP
1.17
XLogP3
1.5
Consensus LogP
1.34
Log S (ESOL)
-1.88
Class (ESOL)
Soluble
Log S (Ali)
-1.88
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.2
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)
-2.78

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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