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CAS 1147124-21-7 6,6′-Dibromoisoindigo molecular structure lightbox
CAS RN: 1147124-21-7

6,6′-Dibromoisoindigo

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260114 100mg In stock Shanghai, Shenzhen, Tianjin, Chengdu Inquiry
Batchno.20251111 1g In stock Shanghai, Tianjin Inquiry
Batchno.20250626 250mg In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20260126 5g In stock Shanghai Inquiry
  • Product code: ICTD5738
  • Purity/Analytical Methods: >96.0%(HPLC)(N)
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1147124-21-7 / 6-bromo-3-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-2-one

6,6'-dibromoIsoindigo | RefChem:538458 | 878-581-2

Standard CAS: 1147124-21-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1147124-21-7
Multi CAS
No
Molecular Formula
C16H8Br2N2O2
Molecular Weight
420.050000
Exact Mass
419.893200
SMILES
C1=CC2=C(C=C1Br)NC(=C2C3=C4C=CC(=CC4=NC3=O)Br)O
InChI
InChI=1S/C16H8Br2N2O2/c17-7-1-3-9-11(5-7)19-15(21)13(9)14-10-4-2-8(18)6-12(10)20-16(14)22/h1-6,19,21H
InChIKey
FMIGDKYPJSFPDF-UHFFFAOYSA-N
Synonyms
6,6'-dibromoIsoindigo RefChem:538458 878-581-2 (E)-6-Bromo-3-(6-bromo-2-oxoindolin-3-ylidene)indolin-2-one (E)-6,6'-Dibromo-[3,3'-biindolinylidene]-2,2'-dione

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
15
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
90.1
TPSA
65.45

LogP / Solubility

WLOGP
2.76
MLOGP
2.45
XLogP3
3.7
Consensus LogP
2.97
Log S (ESOL)
-4.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.8
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Environmental Hazard
GHS Hazard Statements
H411 (66.7%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] H413 (33.3%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, P391, and P501

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