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CAS 180854-85-7 2-(2-Chloroacetamido)-5-nitro-2′-chlorobenzophenone molecular structure lightbox
CAS RN: 180854-85-7

2-(2-Chloroacetamido)-5-nitro-2′-chlorobenzophenone

  • Product code: SSC-082155
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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: 100g
  • 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 180854-85-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ＞97% 0 Out of Stock Beijing Inquiry

180854-85-7 / 2-chloro-N-[2-(2-chlorobenzoyl)-4-nitrophenyl]acetamide

Standard CAS: 180854-85-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
180854-85-7
Multi CAS
No
Molecular Formula
C15H10Cl2N2O4
Molecular Weight
353.200000
Exact Mass
352.001762
SMILES
C1=CC=C(C(=C1)C(=O)C2=C(C=CC(=C2)[N+](=O)[O-])NC(=O)CCl)Cl
InChI
InChI=1S/C15H10Cl2N2O4/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
YBAJRIMWOFPRTG-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
87.33
TPSA
89.31

LogP / Solubility

WLOGP
3.66
MLOGP
3.24
XLogP3
4.1
Consensus LogP
3.67
Log S (ESOL)
-4.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.59
Class (SILICOS-IT)
Slightly soluble

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)
-2.28

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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