CAS RN: 91042-27-2
Fe(III) meso-Tetra (o-dichlorophenyl) Porphine Chloride
- Product code: SSC-203849
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
91042-27-2 / iron(3+);5,10,15,20-tetrakis(2,6-dichlorophenyl)porphyrin-22,24-diide;chloride
Basic Information
CAS
91042-27-2
Multi CAS
Yes
Molecular Formula
C44H20CL9FEN4
Molecular Weight
979.600000
Exact Mass
978.817506
InChI
InChI=1S/C44H20Cl8N4.ClH.Fe/c45-21-5-1-6-22(46)37(21)41-29-13-15-31(53-29)42(38-23(47)7-2-8-24(38)48)33-17-19-35(55-33)44(40-27(51)11-4-12-28(40)52)36-20-18-34(56-36)43(32-16-14-30(41)54-32)39-25(49)9-3-10-26(39)50;;/h1-20H;1H;/q-2;;+3/p-1
InChIKey
LMVRIUOJODCUFG-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
58
Aromatic heavy atom count
44
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
238.62
TPSA
53.98
LogP / Solubility
WLOGP
12.81
MLOGP
11.37
XLogP3
12.81
Consensus LogP
12.33
Log S (ESOL)
-14.28
Class (ESOL)
Insoluble
Log S (Ali)
-16.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.14
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.4
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
