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CAS 52130-87-7 2-bromo-N-[2-(2-chlorobenzoyl)-4-nitrophenyl]acetamide molecular structure lightbox
CAS RN: 52130-87-7

2-bromo-N-[2-(2-chlorobenzoyl)-4-nitrophenyl]acetamide

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250321 100mg / 250mg / 1g Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: starshine_CAS52130-87-7
  • Purity/Analytical Methods: >99.0%
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52130-87-7 / 2-bromo-N-[2-(2-chlorobenzoyl)-4-nitrophenyl]acetamide

Standard CAS: 52130-87-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
52130-87-7
Multi CAS
Yes
Molecular Formula
C15H10BRCLN2O4
Molecular Weight
397.610000
Exact Mass
395.951250
InChI
InChI=1S/C15H10BrClN2O4/c16-8-14(20)18-13-6-5-9(19(22)23)7-11(13)15(21)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,18,20)
InChIKey
XSTMFEOLMKEEMU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
90.4
TPSA
89.31

LogP / Solubility

WLOGP
3.81
MLOGP
3.38
XLogP3
4.2
Consensus LogP
3.8
Log S (ESOL)
-4.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.01
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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