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CAS 2553-71-1 Bromochlorophenol Blue molecular structure lightbox
CAS RN: 2553-71-1

Bromochlorophenol Blue

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250902 1g In stock Inquiry
Batchno.20250502 250mg Out of stock Inquiry
  • Product code: ICTB0574
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2553-71-1 / 2-bromo-4-[3-(3-bromo-5-chloro-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-6-chlorophenol

Standard CAS: 2553-71-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
2553-71-1
Multi CAS
Yes
Molecular Formula
C19H10Br2Cl2O5S
Molecular Weight
581.100000
Exact Mass
579.797230
InChI
InChI=1S/C19H10Br2Cl2O5S/c20-12-5-9(7-14(22)17(12)24)19(10-6-13(21)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H
InChIKey
MDGFKZKMIQQRPU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
18
Fraction Csp3
0.05
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
116.23
TPSA
83.83

LogP / Solubility

WLOGP
5.94
MLOGP
5.27
XLogP3
5.7
Consensus LogP
5.64
Log S (ESOL)
-7.51
Class (ESOL)
Insoluble
Log S (Ali)
-8.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.61
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.05

Drug-likeness / Medicinal Chemistry

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

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