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CAS 5321-78-8 2-Bromoacetaldehyde 2,4-dinitrophenyl hydrazone molecular structure lightbox
CAS RN: 5321-78-8

2-Bromoacetaldehyde 2,4-dinitrophenyl hydrazone

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250208 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS5321-78-8
  • Purity/Analytical Methods: >99.0%
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5321-78-8 / N-(2-bromoethylideneamino)-2,4-dinitroaniline

Standard CAS: 5321-78-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5321-78-8
Multi CAS
Yes
Molecular Formula
BC8H7O4Rn4
Molecular Weight
303.070000
Exact Mass
301.965070
InChI
InChI=1S/C8H7BrN4O4/c9-3-4-10-11-7-2-1-6(12(14)15)5-8(7)13(16)17/h1-2,4-5,11H,3H2/b10-4+
InChIKey
LSVYYDFLTYWRTA-ONNFQVAWSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
65.66
TPSA
110.67

LogP / Solubility

WLOGP
2.3
MLOGP
2.03
XLogP3
1.6
Consensus LogP
1.98
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.14
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.94

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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