Basic information
- CAS
100719-44-6- Standard SMILES
COC(=O)C(C(=O)OC)C(C[N+](=O)[O-])c1ccc(OC)cc1- InChIKey
SODLTWNUTJKLEG-UHFFFAOYSA-N- Molecular formula
- C14H17NO7
- Average molar mass
- 311.29 g/mol
- Monoisotopic mass
- 311.10050188
Names & identifiers
- Preferred name
- Methyl 2-methoxycarbonyl-3-(4-methoxyphenyl)-4-nitrobutanoate
- IUPAC
- dimethyl 2-[1-(4-methoxyphenyl)-2-nitroethyl]propanedioate
- English name
- Methyl 2-methoxycarbonyl-3-(4-methoxyphenyl)-4-nitrobutanoate
- Molecular formula
- C14H17NO7
- Molecular weight
- 311.29
Names & synonyms
100719-44-6Methyl 2-methoxycarbonyl-3-(4-methoxyphenyl)-4-nitrobutanoateDTXSID10385234RefChem:354360DTXCID20336257dimethyl [1-(4-methoxyphenyl)-2-nitroethyl]propanedioatedimethyl 2-[1-(4-methoxyphenyl)-2-nitroethyl]propanedioatedimethyl 2-(1-(4-methoxyphenyl)-2-nitroethyl)malonatedimethyl 2-[1-(4-methoxyphenyl)-2-nitroethyl]malonateMLS000573223HMS2385E12CHEMBL1876956
Show more names
Propanedioic acid, 2-[1-(4-methoxyphenyl)-2-nitroethyl]-, 1,3-dimethyl ester
SCHEMBL14338544STK862963AKOS005609315SMR000184474SR-01000196525SR-01000196525-1dimethyl [1-(4-methoxyphenyl)-2-nitroethyl]malonate
Database identifiers
- CAS
100719-44-6- PubChem CID
- 2829269
- DTXSID
DTXSID10385234
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 8
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 382
Physicochemical properties
- Melting point
- 99.5 °C · 99.5 °C
- Boiling point
- 442.5 · 442.5±45.0 °C(Predicted)
- Density
- 1.246 · 1.246±0.06 g/cm3(Predicted)
- pka
- 7.77 · 7.77±0.58(Predicted)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers2 total
PHARMEKS Ltd.[email protected]
Interbioscreen Ltd.[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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