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CAS 176860-57-4 2-(3,4-DICHLORO-PHENYL)-N-HYDROXY-ACETAMIDINE molecular structure lightbox
CAS RN: 176860-57-4

2-(3,4-DICHLORO-PHENYL)-N-HYDROXY-ACETAMIDINE

  • Product code: SSC-077379
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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: ≥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 176860-57-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

176860-57-4 / 2-(3,4-dichlorophenyl)-N'-hydroxyethanimidamide

Standard CAS: 176860-57-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
176860-57-4
Multi CAS
No
Molecular Formula
C8H8Cl2N2O
Molecular Weight
219.060000
Exact Mass
218.001368
SMILES
C1=CC(=C(C=C1C/C(=N/O)/N)Cl)Cl
InChI
InChI=1S/C8H8Cl2N2O/c9-6-2-1-5(3-7(6)10)4-8(11)12-13/h1-3,13H,4H2,(H2,11,12)
InChIKey
RHYRUYXSWKHYSB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
53.57
TPSA
58.61

LogP / Solubility

WLOGP
2.28
MLOGP
2.01
XLogP3
2.2
Consensus LogP
2.16
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.22
Class (SILICOS-IT)
Poorly 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)
-2.44

Drug-likeness / Medicinal Chemistry

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

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