3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-(hydroxymethyl)-6-methyl-4-(3-nitrophenyl)-, bis(2-propoxyethyl) ester
Basic information
- CAS
85387-12-8- Standard SMILES
CCCOCCOC(=O)C1=C(C)NC(CO)=C(C(=O)OCCOCCC)C1c1cccc([N+](=O)[O-])c1- InChIKey
FTDIGEUSIIJQRF-UHFFFAOYSA-N- Molecular formula
- C25H34N2O9
- Average molar mass
- 506.5 g/mol
- Monoisotopic mass
- 506.22643067
Names & identifiers
- Preferred name
- 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-(hydroxymethyl)-6-methyl-4-(3-nitrophenyl)-, bis(2-propoxyethyl) ester
- IUPAC
- bis(2-propoxyethyl) 2-(hydroxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
- English name
- bis(2-propoxyethyl) 2-(hydroxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-d ihydropyridine-3,5-dicarboxylate
- Molecular formula
- C25H34N2O9
- Molecular weight
- 506.55
Names & synonyms
85387-12-83,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-(hydroxymethyl)-6-methyl-4-(3-nitrophenyl)-, bis(2-propoxyethyl) esterRefChem:1066029bis(2-propoxyethyl) 2-(hydroxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylateSCHEMBL10965655DTXSID901005842bis(2-propoxyethyl) 2-(hydroxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-d ihydropyridine-3,5-dicarboxylate3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-(hydroxymethyl)-6-methyl-4-(3-nitrophenyl)-, 3,5-bis(2-propoxyethyl) ester
Database identifiers
- CAS
85387-12-8- PubChem CID
- 3069845
- DTXSID
DTXSID901005842
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 149 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 16
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 819
Physicochemical properties
- Boiling point
- 640.6 · 640.6±55.0 °C(Predicted)
- Density
- 1.218 · 1.218±0.06 g/cm3(Predicted)
- pka
- 15.74 · 15.74±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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