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CAS 40070-59-5 Bromoxylenol Blue molecular structure lightbox
CAS RN: 40070-59-5

Bromoxylenol Blue

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Available package options are listed below.

4 package records2 with current stock
Batch No.PackageAvailabilityInquiry
Batchno.20250404 100g Out of stock Inquiry
Batchno.20250124 1g In stock Inquiry
Batchno.20251231 25g Out of stock Inquiry
Batchno.20260414 5g In stock Inquiry
  • Product code: ICTB0998
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40070-59-5 / 2-bromo-4-[3-(3-bromo-4-hydroxy-2,5-dimethylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-3,6-dimethylphenol

Standard CAS: 40070-59-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
40070-59-5
Multi CAS
Yes
Molecular Formula
C23H20BR2O5S
Molecular Weight
568.300000
Exact Mass
567.937770
InChI
InChI=1S/C23H20Br2O5S/c1-11-9-16(13(3)19(24)21(11)26)23(17-10-12(2)22(27)20(25)14(17)4)15-7-5-6-8-18(15)31(28,29)30-23/h5-10,26-27H,1-4H3
InChIKey
MRDOFVRMTNWMDA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
18
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
125.16
TPSA
83.83

LogP / Solubility

WLOGP
5.87
MLOGP
5.21
XLogP3
6.1
Consensus LogP
5.73
Log S (ESOL)
-7.36
Class (ESOL)
Insoluble
Log S (Ali)
-8.46
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.46
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)
-2.02

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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