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CAS 200626-61-5 BENZOTRIAZOL-1-YL-(2,4-DICHLORO-PHENYL)-METHANONE molecular structure lightbox
CAS RN: 200626-61-5

BENZOTRIAZOL-1-YL-(2,4-DICHLORO-PHENYL)-METHANONE

  • Product code: SSC-094436
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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 200626-61-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

200626-61-5 / benzotriazol-1-yl-(2,4-dichlorophenyl)methanone

Standard CAS: 200626-61-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
200626-61-5
Multi CAS
No
Molecular Formula
C13H7Cl2N3O
Molecular Weight
292.120000
Exact Mass
290.996617
SMILES
C1=CC=C2C(=C1)N=NN2C(=O)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C13H7Cl2N3O/c14-8-5-6-9(10(15)7-8)13(19)18-12-4-2-1-3-11(12)16-17-18/h1-7H
InChIKey
UVNLAUGZMOPBPR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
15
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
73.72
TPSA
47.78

LogP / Solubility

WLOGP
3.43
MLOGP
3.03
XLogP3
3.9
Consensus LogP
3.45
Log S (ESOL)
-4.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.52
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)
-2.07

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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