CAS RN: 100180-30-1
GTTBUPHLSQKZEG-UHFFFAOYSA-M
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250917 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS100180-30-1
- Purity/Analytical Methods: >99.0%
100180-30-1 / 38-chloro-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaene-4,13,22,31-tetrasulfonic acid
AL(III) PHTHALOCYANINE CHLORIDE TETRASULFONIC ACID | 38-chloro-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaene-4,13,22,31-tetrasulfonic acid | SCHEMBL30504032
Basic Information
CAS
100180-30-1
Multi CAS
Yes
Molecular Formula
C32H16AlClN8O12S4
Molecular Weight
895.200000
Exact Mass
893.927444
SMILES
C1=CC2=C(C=C1S(=O)(=O)O)C3=NC2=NC4=C5C=C(C=CC5=C6N4[Al](N7C(=N3)C8=C(C7=NC9=NC(=N6)C1=C9C=CC(=C1)S(=O)(=O)O)C=C(C=C8)S(=O)(=O)O)Cl)S(=O)(=O)O
InChI
InChI=1S/C32H16N8O12S4.Al.ClH/c41-53(42,43)13-1-5-17-21(9-13)29-33-25(17)37-30-22-10-14(54(44,45)46)2-6-18(22)27(34-30)39-32-24-12-16(56(50,51)52)4-8-20(24)28(36-32)40-31-23-11-15(55(47,48)49)3-7-19(23)26(35-31)38-29;;/h1-12H,(H4-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52);;1H/q-2;+3;/p-1
InChIKey
GTTBUPHLSQKZEG-UHFFFAOYSA-M
Synonyms
AL(III) PHTHALOCYANINE CHLORIDE TETRASULFONIC ACID
38-chloro-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaene-4,13,22,31-tetrasulfonic acid
SCHEMBL30504032
AEA18030
AL(III)PHTHALOCYANINECHLORIDETETRASULFONICACID
Computed Properties
Structural Parameters
Heavy atom count
58
Aromatic heavy atom count
30
Rotatable bonds
4
H-bond acceptors
16
H-bond donors
4
Molar refractivity
206.2
TPSA
301.5
LogP / Solubility
WLOGP
2.15
MLOGP
1.97
XLogP3
2.15
Consensus LogP
2.09
Log S (ESOL)
-6.86
Class (ESOL)
Insoluble
Log S (Ali)
-8.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.74
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
No
Log Kp (skin permeation)
-6.66
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
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