Basic information
- CAS
1263-63-4- Standard SMILES
CCc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)OC)C(CCC(=O)OC)=C4C)c(C)c3CC- InChIKey
CQKDGYMHYLBWTQ-UHFFFAOYSA-N- Molecular formula
- C36H42N4O4
- Average molar mass
- 594.7 g/mol
- Monoisotopic mass
- 594.32060583
Names & identifiers
- Preferred name
- Mesoporphyrin dimethyl ester
- IUPAC
- methyl 3-[8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
- English name
- Mesoporphyrin IX dimethyl ester
- Molecular formula
- C36H42N4O4
- Molecular weight
- 594.74
Names & synonyms
1263-63-4Mesoporphyrin dimethyl esterNSC 16668Mesoporphyrin dimethyl ester (VAN)21H,23H-Porphine-2,18-dipropanoic acid, 7,12-diethyl-3,8,13,17-tetramethyl-, 2,18-dimethyl esterEINECS 215-030-121H,23H-Porphine-2,18-dipropanoic acid, 7,12-diethyl-3,8,13,17-tetramethyl-, dimethyl ester2,18-Porphinedipropionic acid, 7,12-diethyl-3,8,13,17-tetramethyl-, dimethyl ester (VAN)RefChem:811175DTXCID0010286272,18-Porphinedipropionic acid, 7,12-diethyl-3,8,13,17-tetramethyl-, dimethyl ester (VAN) (8CI)DTXSID30889365
Show more names
CQKDGYMHYLBWTQ-UHFFFAOYSA-NMesoporphyrinIX,dimethylester,97%MESOPORPHYRIN IX DIMETHYL ESTER 97%MESOPORPHYRIN IX DIMETHYL ESTER, SYNTHET IC23h-porphine-2,18-dipropanoicacid,7,12-diethyl-3,8,13,17-tetramethyl-21diDimethyl 8,13-diethyl-3,7,12,17-tetramethyl-21H,23H-porphine-2,18-dipropionateDIMETHYL 7,12-DIETHYL-3,8,13,17-TETRAMETHYL-21 H,23 H-PORPHINE-2,18-DIPROPIONATE
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 10
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 980
Physicochemical properties
- Melting point
- 215 °C · 215°C
- Boiling point
- 997.8 · 997.8±65.0 °C(Predicted)
- Density
- 1.171 · 1.171±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- form
- crystal
- color
- purple
- λmax
- 400 nm · 400 nm
- InChIKey
- SQMOJNBMZGPIKC-MFBGAUBSSA-N
- SMILES
- CCc1c(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(C)c4CCC(=O)OC)c(CCC(=O)OC)c3C
- EPA Substance Registry System
- 21 H,23H-Porphine-2,18-dipropanoic · 21H,23H-Porphine-2,18-dipropanoic acid, 7,12-diethyl-3,8,13,17-tetramethyl-, dimethyl ester (1263-63-4)
- UNSPSC Code
- 12161600 · 12161600
- NACRES
- 22 · NA.22
- Safety Statements
- 24 · 24/25
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- Storage Class
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- tsca
- TSCA listed
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Uses & manufacturing
General Manufacturing Information21H,23H-Porphine-2,18-dipropanoic acid, 7,12-diethyl-3,8,13,17-tetramethyl-, 2,18-dimethyl ester: INACTIVE
Applications
UsesMesoporphyrin IX dimethyl ester is a porphyrin used as a chelating ligand in ruthenium catalysts for carbene insertion at the N-H bond of aniline derivatives, and cyclopropanation of vinyl anisole and related alkenes.
UsesReactant for:Metalation reactionsH2-hydrogenations
Suppliers18 total
Aladdin Scientific[email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
成都安斯利生物医药有限公司028-85305008 02885305008 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
Alfa Chemistry1-516-6625404 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
上海炎泽化工有限公司
Related reactions
4 records
Compound notes
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