Uroporphyrin I octamethyl ester
Basic information
- CAS
10170-03-3- Standard SMILES
COC(=O)CCC1=C(CC(=O)OC)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CC(=O)OC)c5CCC(=O)OC)c(CC(=O)OC)c4CCC(=O)OC)C(CC(=O)OC)=C3CCC(=O)OC- InChIKey
RZIFHRRCTMJBHH-GOJGWFAPSA-N- Molecular formula
- C48H54N4O16
- Average molar mass
- 943 g/mol
- Monoisotopic mass
- 942.35348165
Names & identifiers
- Preferred name
- Uroporphyrin I octamethyl ester
- IUPAC
- methyl 3-[3,8,13,18-tetrakis(2-methoxy-2-oxoethyl)-7,12,17-tris(3-methoxy-3-oxopropyl)-21,24-dihydroporphyrin-2-yl]propanoate
- English name
- Uroporphyrin I, octamethyl ester
- Molecular formula
- C48H54N4O16
- Molecular weight
- 942.96
Names & synonyms
Uroporphyrin I octamethyl ester10170-03-311PSF25S1YUroporphyrin I, octamethyl esterEINECS 233-444-0NSC 89197NSC-8919721H,23H-Porphine-2,7,12,17-tetrapropanoic acid, 3,8,13,18-tetrakis(2-methoxy-2-oxoethyl)-, tetramethyl esterDTXSID806498321H,23H-Porphine-2,7,12,17-tetraacetic acid, 3,8,13,18-tetrakis(3-methoxy-3-oxopropyl)-, 2,7,12,17-tetramethyl ester2,7,12,17-PORPHINETETRAPROPIONIC ACID, 3,8,13,18-TETRAKIS(CARBOXYMETHYL)-, OCTAMETHYL ESTERRefChem:901495
Show more names
tetramethylesterUroporphyrin I Octamethyl Ester DISCONTINUED23h-porphine-2,7,12,17-tetrapropanoicacid,3,8,13,18-tetrakis(2-methoxy-2-213,8,13,18-Tetrakis(2-oxo-2-methoxyethyl)-21H,23H-porphyrin-2,7,12,17-tetrapropionic acid tetramethyl ester3,8,13,18-Tetrakis(2-methoxy-2-oxoethyl)-21H,23H-porphyrin-2,7,12,17-tetrapropionic acid tetramethyl ester3,8,13,18-Tetrakis[(methoxycarbonyl)methyl]-21H,23H-porphyrin-2,7,12,17-tetrakis(propanoic acid methyl) ester
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 268 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 18
- Rotatable bonds
- 28
- Heavy atoms
- 68
- Formal charge
- 0
- Complexity
- 1,770
Experimental & physicochemical properties
Chemical ClassesBiological Agents -> Porphyrins
Physical DescriptionSolid; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- 291 · 291-292°C
- Boiling point
- 1153.1 · 1153.1±65.0 °C(Predicted)
- Density
- 1.293 · 1.293±0.06 g/cm3(Predicted)
- storage temp.
- 20 °C · −20°C
- form
- Powder
- color
- rust colored
- FDA UNII
- 11 PSF25S1Y · 11PSF25S1Y
- EPA Substance Registry System
- 21 H,23H-Porphine-2,7,12,17-tetrapropanoic · 21H,23H-Porphine-2,7,12,17-tetrapropanoic acid, 3,8,13,18-tetrakis(2-methoxy-2-oxoethyl)-, tetramethyl ester (10170-03-3)
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS] See the disease, Porphyria cutanea tarda.
Safety data
- wgk
- 3
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing Information21H,23H-Porphine-2,7,12,17-tetraacetic acid, 3,8,13,18-tetrakis(3-methoxy-3-oxopropyl)-, 2,7,12,17-tetramethyl ester: INACTIVE
Applications
UsesUroporphyrin I Octamethyl Ester, is a derivative of Uroporphyrin I (U847058), a porphyrin derivative with anti-HIV-1 activity that binds to the V3 loop of the envelope glycoprotein gp120 of the human immunodeficiency virus type 1. A reagent for the measurement of the antioxidant capacity in biological samples.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…