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CAS 10252-29-6 Azobenzene-4,4′-dicarbonyl Dichloride molecular structure lightbox
CAS RN: 10252-29-6

Azobenzene-4,4′-dicarbonyl Dichloride

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Batchno.20250829 1g In stock Inquiry
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  • Product code: ICTA1575
  • Purity/Analytical Methods: >98.0%(T)
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10252-29-6 / 4-[(4-carbonochloridoylphenyl)diazenyl]benzoyl chloride

Azobenzene-4,4'-dicarbonyl Dichloride | 4,4'-azodibenzoyl chloride | RefChem:560592

Standard CAS: 10252-29-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
10252-29-6
Multi CAS
No
Molecular Formula
C14H8Cl2N2O2
Molecular Weight
307.100000
Exact Mass
305.996283
SMILES
C1=CC(=CC=C1C(=O)Cl)N=NC2=CC=C(C=C2)C(=O)Cl
InChI
InChI=1S/C14H8Cl2N2O2/c15-13(19)9-1-5-11(6-2-9)17-18-12-7-3-10(4-8-12)14(16)20/h1-8H
InChIKey
ASOXKYGOZZTVHL-UHFFFAOYSA-N
Synonyms
Azobenzene-4,4'-dicarbonyl Dichloride 4,4'-azodibenzoyl chloride RefChem:560592 677-080-4 4,4'-Azodibenzoyl Dichloride

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
77.43
TPSA
58.86

LogP / Solubility

WLOGP
4.86
MLOGP
4.29
XLogP3
4.7
Consensus LogP
4.62
Log S (ESOL)
-4.99
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.17
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.14

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Environmental Hazard
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H400 (97.5%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P260, P264, P273, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P391, P405, and P501

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