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CAS 12236-86-1 Reactive Turquoise Blue Kn-G molecular structure lightbox
CAS RN: 12236-86-1

Reactive Turquoise Blue Kn-G

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250310 100g / 500g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS12236-86-1
  • Purity/Analytical Methods: >99.0%
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12236-86-1 / copper 33-[[4-(2-hydroxyethylsulfonyl)phenyl]sulfamoyl]-2,11,20,29,39,40-hexaza-37,38-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid

Standard CAS: 12236-86-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
12236-86-1
Multi CAS
No
Molecular Formula
C40H25CuN9O14S5
Molecular Weight
1079.600000
Exact Mass
1077.942049
SMILES
C1=CC(=CC=C1NS(=O)(=O)C2=CC3=C(C=C2)C4=NC5=NC(=NC6=NC(=NC7=C8C=C(C=CC8=C([N-]7)N=C3[N-]4)S(=O)(=O)O)C9=C6C=C(C=C9)S(=O)(=O)O)C1=C5C=C(C=C1)S(=O)(=O)O)S(=O)(=O)CCO.[Cu+2]
InChI
InChI=1S/C40H25N9O14S5.Cu/c50-13-14-64(51,52)20-3-1-19(2-4-20)49-65(53,54)21-5-9-25-29(15-21)37-41-33(25)43-38-31-17-23(67(58,59)60)7-11-27(31)35(45-38)47-40-32-18-24(68(61,62)63)8-12-28(32)36(48-40)46-39-30-16-22(66(55,56)57)6-10-26(30)34(42-37)44-39;/h1-12,15-18,49-50H,13-14H2,(H3-2,41,42,43,44,45,46,47,48,55,56,57,58,59,60,61,62,63);/q-2;+2
InChIKey
WXQMFIJLJLLQIS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
69
Aromatic heavy atom count
46
Fraction Csp3
0.05
Rotatable bonds
9
H-bond acceptors
17
H-bond donors
5
Molar refractivity
239.82
TPSA
369.19

LogP / Solubility

WLOGP
3.43
MLOGP
3.13
XLogP3
3.43
Consensus LogP
3.33
Log S (ESOL)
-8.59
Class (ESOL)
Insoluble
Log S (Ali)
-10.89
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.61
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)
-6.87

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (68.5%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (68.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (68.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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