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CAS 12236-82-7 REACTIVE BLUE 2 molecular structure lightbox
CAS RN: 12236-82-7

REACTIVE BLUE 2

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260330 50mg Out of stock Inquiry
  • Product code: starshine_CAS12236-82-7
  • Purity/Analytical Methods: >99.0%
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12236-82-7 / 1-amino-4-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid

Standard CAS: 12236-82-7 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
12236-82-7
Multi CAS
No
Molecular Formula
C29H20ClN7O11S3
Molecular Weight
774.200000
Exact Mass
773.007146
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=C(C=C4)NC5=NC(=NC(=N5)NC6=CC(=CC=C6)S(=O)(=O)O)Cl)S(=O)(=O)O)S(=O)(=O)O)N
InChI
InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-9-8-14(11-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)
InChIKey
JQYMGXZJTCOARG-UHFFFAOYSA-N

Physical Properties

Physical Description
Deep blue powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
51
Aromatic heavy atom count
30
Rotatable bonds
9
H-bond acceptors
15
H-bond donors
7
Molar refractivity
181.17
TPSA
298.03

LogP / Solubility

WLOGP
3.85
MLOGP
3.46
XLogP3
4.4
Consensus LogP
3.9
Log S (ESOL)
-6.91
Class (ESOL)
Insoluble
Log S (Ali)
-8.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.97
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)
-4.71

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
5.5

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

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