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CAS 4076-50-0 2-AMINO-4′-CHLOROBENZOPHENONE molecular structure lightbox
CAS RN: 4076-50-0

2-AMINO-4′-CHLOROBENZOPHENONE

  • Product code: SSC-149097
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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: 5g
  • Available purity: ≥95%
  • 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 4076-50-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

4076-50-0 / (2-aminophenyl)-(4-chlorophenyl)methanone

Standard CAS: 4076-50-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4076-50-0
Multi CAS
Yes
Molecular Formula
C13H10CLNO
Molecular Weight
231.680000
Exact Mass
231.045092
InChI
InChI=1S/C13H10ClNO/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8H,15H2
InChIKey
PELAWRHVRDOWQT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
65.74
TPSA
43.09

LogP / Solubility

WLOGP
3.15
MLOGP
2.78
XLogP3
3.9
Consensus LogP
3.28
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.02
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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