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CAS 85-00-7 Diquat dibromide molecular structure lightbox
CAS RN: 85-00-7

Diquat dibromide

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4 package records4 with current stock4 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251007 1ml In stock Shanghai, Guangdong Inquiry
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Batchno.20250307 1ml / 5ml / 25ml Confirm by inquiry Shanghai, Shandong, Chongqing 5-7 business days Inquiry
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Batchno.20250411 1ml / 5ml / 25ml Confirm by inquiry Shanghai, Shandong, Hebei 5-7 business days Inquiry
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Batchno.20250715 50mg In stock Shanghai, Guangdong Inquiry
  • Product code: starshine_CAS85-00-7
  • Purity/Analytical Methods: >99.0%
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85-00-7 / 7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene dibromide

Standard CAS: 85-00-7 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
85-00-7
Multi CAS
Yes
Molecular Formula
C12H12BR2N2
Molecular Weight
344.040000
Exact Mass
343.934670
InChI
InChI=1S/C12H12N2.2BrH/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1;;/h1-8H,9-10H2;2*1H/q+2;;/p-2
InChIKey
ODPOAESBSUKMHD-UHFFFAOYSA-L

Physical Properties

Melting Point
337 °C 635 °F
Boiling Point
Decomposes
Density
1.22 to 1.27 @ 20 °C/20 °C 1.2 g/cm³ 1.22-1.27
Physical Description
Colorless to yellow crystals; [ICSC] Aqueous solution is dark reddish-brown; [CHEMINFO] COLOURLESS-TO-YELLOW CRYSTALS. Dibromide salt: Yellow crystals. [herbicide] [Note: Commercial product may be found in a liquid concentrate or a solution.]
Appearance
Colorless to yellow crystals
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.17
H-bond acceptors
2
Molar refractivity
52.27
TPSA
7.76

LogP / Solubility

WLOGP
-5.05
MLOGP
-4.43
XLogP3
-5.05
Consensus LogP
-4.84
Log S (ESOL)
0.65
Class (ESOL)
Highly soluble
Log S (Ali)
1.26
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.3
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.4

Drug-likeness / Medicinal Chemistry

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

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