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CAS 28568-04-9 2-Amino-4,5-dichloro-benzonitrile molecular structure lightbox
CAS RN: 28568-04-9

2-Amino-4,5-dichloro-benzonitrile

  • Product code: SSC-130010
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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: 1g
  • 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 28568-04-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Beijing Inquiry

28568-04-9 / 2-amino-4,5-dichlorobenzonitrile

Standard CAS: 28568-04-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
28568-04-9
Multi CAS
No
Molecular Formula
C7H4Cl2N2
Molecular Weight
187.020000
Exact Mass
185.975154
InChI
InChI=1S/C7H4Cl2N2/c8-5-1-4(3-10)7(11)2-6(5)9/h1-2H,11H2
InChIKey
OERKZOSLSXFLMY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
45.59
TPSA
49.81

LogP / Solubility

WLOGP
2.45
MLOGP
2.15
XLogP3
3.3
Consensus LogP
2.63
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.91
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)
-2.12

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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