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CAS 121244-81-3 2,3,9,10,16,17,23,24-octahydroxyphthalocyanine molecular structure lightbox
CAS RN: 121244-81-3

2,3,9,10,16,17,23,24-octahydroxyphthalocyanine

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260115 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS121244-81-3
  • Purity/Analytical Methods: >99.0%
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121244-81-3 / 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12(39),13,15,17,19,21,23,25,27,30(37),31,33,35-nonadecaene-6,7,15,16,24,25,33,34-octol

29H,31H-Phthalocyanine-2,3,9,10,16,17,23,24-octol | (7E,14E,21E)-6H,29H-phthalocyanin-2,3,9,10,16,17,23,24-octaol | starbld0025585

Standard CAS: 121244-81-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
121244-81-3
Multi CAS
No
Molecular Formula
C32H18N8O8
Molecular Weight
642.500000
Exact Mass
642.124760
SMILES
C1=C2C(=CC(=C1O)O)C3=NC4=NC(=NC5=NC(=NC6=C7C=C(C(=CC7=C(N6)NC2=N3)O)O)C8=CC(=C(C=C85)O)O)C9=CC(=C(C=C94)O)O
InChI
InChI=1S/C32H18N8O8/c41-17-1-9-10(2-18(17)42)26-33-25(9)37-27-11-3-19(43)20(44)4-12(11)29(34-27)39-31-15-7-23(47)24(48)8-16(15)32(36-31)40-30-14-6-22(46)21(45)5-13(14)28(35-30)38-26/h1-8,41-48H,(H2,33,34,35,36,37,38,39,40)
InChIKey
BJCGXRYNVPWSMK-UHFFFAOYSA-N
Synonyms
29H,31H-Phthalocyanine-2,3,9,10,16,17,23,24-octol (7E,14E,21E)-6H,29H-phthalocyanin-2,3,9,10,16,17,23,24-octaol starbld0025585 H41636

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
40
H-bond acceptors
14
H-bond donors
10
Molar refractivity
167.6
TPSA
270.76

LogP / Solubility

WLOGP
4.42
MLOGP
3.94
XLogP3
3.5
Consensus LogP
3.95
Log S (ESOL)
-7.22
Class (ESOL)
Insoluble
Log S (Ali)
-8.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.5
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.5

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
10

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