CAS RN: 119730-06-2
5-(4-Methoxycarbonylphenyl)-10,15,20-triphenylporphyrin
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-020473
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: 90%
- 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 | 90% | 0 Out of Stock | Shenzhen | Inquiry |
119730-06-2 / methyl 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoate
methyl 4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)benzoate | DTXSID60457834 | methyl 4-(10,15,20-triphenylporphyrin-5-yl)benzoate
Basic Information
CAS
119730-06-2
Multi CAS
Yes
Molecular Formula
C46H32N4O2
Molecular Weight
672.800000
Exact Mass
672.252526
SMILES
COC(=O)C1=CC=C(C=C1)C2=C3C=CC(=N3)C(=C4C=CC(=C(C5=NC(=C(C6=CC=C2N6)C7=CC=CC=C7)C=C5)C8=CC=CC=C8)N4)C9=CC=CC=C9
InChI
InChI=1S/C46H32N4O2/c1-52-46(51)33-19-17-32(18-20-33)45-40-27-25-38(49-40)43(30-13-7-3-8-14-30)36-23-21-34(47-36)42(29-11-5-2-6-12-29)35-22-24-37(48-35)44(31-15-9-4-10-16-31)39-26-28-41(45)50-39/h2-28,47,50H,1H3
InChIKey
AUUXSDUVWMAVMR-UHFFFAOYSA-N
Synonyms
methyl 4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)benzoate
DTXSID60457834
methyl 4-(10,15,20-triphenylporphyrin-5-yl)benzoate
Computed Properties
Structural Parameters
Heavy atom count
52
Aromatic heavy atom count
44
Fraction Csp3
0.02
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
211.94
TPSA
83.66
LogP / Solubility
WLOGP
11.11
MLOGP
9.83
XLogP3
10.3
Consensus LogP
10.41
Log S (ESOL)
-11.31
Class (ESOL)
Insoluble
Log S (Ali)
-13.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.85
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
1.06
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10
