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CAS 85563-15-1 4,5,6,7-tetrabromo-2-cresolphthalein-3′-methyliminodiacetic acid molecular structure lightbox
CAS RN: 85563-15-1

4,5,6,7-tetrabromo-2-cresolphthalein-3′-methyliminodiacetic acid

  • Product code: SSC-193999
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.05g, 0.1g, 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 85563-15-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.05g ≥95% 1 In Stock Beijing Inquiry
0.1g ≥95% 1 In Stock Shenzhen Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

85563-15-1 / 2-[carboxymethyl-[[2-hydroxy-3-methyl-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-methylphenyl)-3-oxo-2-benzofuran-1-yl]phenyl]methyl]amino]acetic acid

Standard CAS: 85563-15-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
85563-15-1
Multi CAS
No
Molecular Formula
C27H21BR4NO8
Molecular Weight
807.100000
Exact Mass
806.795970
InChI
InChI=1S/C27H21Br4NO8/c1-11-5-14(3-4-16(11)33)27(20-19(26(39)40-27)21(28)23(30)24(31)22(20)29)15-6-12(2)25(38)13(7-15)8-32(9-17(34)35)10-18(36)37/h3-7,33,38H,8-10H2,1-2H3,(H,34,35)(H,36,37)
InChIKey
FUUVMYKRXAJJQG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
18
Fraction Csp3
0.22
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
4
Molar refractivity
158.78
TPSA
144.6

LogP / Solubility

WLOGP
6.2
MLOGP
5.53
XLogP3
4.1
Consensus LogP
5.28
Log S (ESOL)
-8.55
Class (ESOL)
Insoluble
Log S (Ali)
-10.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.01
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.24

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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