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CAS 1393528-99-8 4,7-bis(5-bromothiophen-2-yl)-5,6-difluoro-2-C6-2H-benzo[d][1,2,3]triazole molecular structure lightbox
CAS RN: 1393528-99-8

4,7-bis(5-bromothiophen-2-yl)-5,6-difluoro-2-C6-2H-benzo[d][1,2,3]triazole

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3 package records0 with current stock1 grade group
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Batchno.20251024 100mg Out of stock Inquiry
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  • Product code: starshine_CAS1393528-99-8
  • Purity/Analytical Methods: >99.0%
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1393528-99-8 / 4,7-bis(5-bromothiophen-2-yl)-5,6-difluoro-2-octylbenzotriazole

Standard CAS: 1393528-99-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1393528-99-8
Multi CAS
No
Molecular Formula
C22H21Br2F2N3S2
Molecular Weight
589.400000
Exact Mass
588.949120
SMILES
CCCCCCCCN1N=C2C(=C(C(=C(C2=N1)C3=CC=C(S3)Br)F)F)C4=CC=C(S4)Br
InChI
InChI=1S/C22H21Br2F2N3S2/c1-2-3-4-5-6-7-12-29-27-21-17(13-8-10-15(23)30-13)19(25)20(26)18(22(21)28-29)14-9-11-16(24)31-14/h8-11H,2-7,12H2,1H3
InChIKey
YYYNBJKAYUCPRB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
19
Fraction Csp3
0.36
Rotatable bonds
9
H-bond acceptors
5
Molar refractivity
132.85
TPSA
30.71

LogP / Solubility

WLOGP
9.05
MLOGP
8.01
XLogP3
10
Consensus LogP
9.02
Log S (ESOL)
-9.06
Class (ESOL)
Insoluble
Log S (Ali)
-10.93
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.08
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.11

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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