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CAS 254880-25-6 3-CHLORO-4-HYDRAZINOBENZONITRILE molecular structure lightbox
CAS RN: 254880-25-6

3-CHLORO-4-HYDRAZINOBENZONITRILE

  • Product code: SSC-121456
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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 254880-25-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

254880-25-6 / 3-chloro-4-hydrazinylbenzonitrile

Standard CAS: 254880-25-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
254880-25-6
Multi CAS
No
Molecular Formula
C7H6ClN3
Molecular Weight
167.590000
Exact Mass
167.025025
SMILES
C1=CC(=C(C=C1C#N)Cl)NN
InChI
InChI=1S/C7H6ClN3/c8-6-3-5(4-9)1-2-7(6)11-10/h1-3,11H,10H2
InChIKey
SJFYEHDTFWHIBF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
43.98
TPSA
61.84

LogP / Solubility

WLOGP
1.5
MLOGP
1.31
XLogP3
1.5
Consensus LogP
1.44
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.02
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.11
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)
-2.68

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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