CAS RN: 1661-03-6
Magnesium(II) Phthalocyanine
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: ICTP1018
1661-03-6 / magnesium 2,11,20,29-tetraza-37,39-diazonia-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
Basic Information
CAS
1661-03-6
Multi CAS
No
Molecular Formula
C32H18MgN8+2
Molecular Weight
538.800000
Exact Mass
538.150484
SMILES
C1=CC=C2C(=C1)C3=[NH+]C2=NC4=C5C=CC=CC5=C([N-]4)N=C6C7=CC=CC=C7C(=[NH+]6)N=C8C9=CC=CC=C9C(=N3)[N-]8.[Mg+2]
InChI
InChI=1S/C32H16N8.Mg/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;/h1-16H;/q-2;+2/p+2
InChIKey
NIQREIWCURIAMA-UHFFFAOYSA-P
Physical Properties
Physical Description
Purple powder
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
40
H-bond acceptors
4
H-bond donors
2
Molar refractivity
157.27
TPSA
108.04
LogP / Solubility
WLOGP
4.58
MLOGP
4.08
XLogP3
4.58
Consensus LogP
4.41
Log S (ESOL)
-6.79
Class (ESOL)
Insoluble
Log S (Ali)
-7.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.97
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10
Customers Also Viewed
-
p-Tolylmagnesium Bromide (19% in Tetrahydrofuran, ca. 1mol/L)
- CAS RN: 4294-57-9
- Product Code: ICTT1700
-
tert-Butylmagnesium Chloride (23% in Tetrahydrofuran, ca. 2mol/L)
- CAS RN: 677-22-5
- Product Code: ICTB1148
-
Cyclopentylmagnesium Bromide (ca. 18% in Tetrahydrofuran, ca. 1mol/L)
- CAS RN: 33240-34-5
- Product Code: ICTC1505
-
-
Benzylmagnesium Chloride (ca. 16% in Tetrahydrofuran, ca. 1mol/L)
- CAS RN: 6921-34-2
- Product Code: ICTB1933
-
Cyclohexylmagnesium Bromide (ca. 18% in Tetrahydrofuran, ca. 1mol/L)
- CAS RN: 931-50-0
- Product Code: ICTC1504
