N-(2-methoxybenzyl)-5-nitrofuran-2-carboxamide
Basic information
- CAS
313981-44-1- Standard SMILES
COc1ccccc1CNC(=O)c1ccc([N+](=O)[O-])o1- InChIKey
VZQIZHBNJHJIOR-UHFFFAOYSA-N- Molecular formula
- C13H12N2O5
- Average molar mass
- 276.24 g/mol
- Monoisotopic mass
- 276.07462149
Names & identifiers
- Preferred name
- N-(2-methoxybenzyl)-5-nitrofuran-2-carboxamide
- IUPAC
- N-[(2-methoxyphenyl)methyl]-5-nitrofuran-2-carboxamide
- English name
- N-(2-methoxybenzyl)-5-nitrofuran-2-carboxamide
- Molecular formula
- C13H12N2O5
- Molecular weight
- 276.24
Names & synonyms
313981-44-1Antituberculosis agent-5N-(2-methoxybenzyl)-5-nitrofuran-2-carboxamide2-Furancarboxamide, N-[(2-methoxyphenyl)methyl]-5-nitro-N-[(2-methoxyphenyl)methyl]-5-nitrofuran-2-carboxamideWAY-638127CHEMBL426620ZINC272560MFCD00978388N-[(2-methoxyphenyl)methyl]-5-nitro-furan-2-carboxamideCCG-7161CBMicro_019105
Show more names
WAY 638127,WAY638127
Oprea1_6106045-Nitro-furan-2-carboxylic acid 2-methoxy-benzylamideorb1297742SCHEMBL6427592DTXSID20354714VZQIZHBNJHJIOR-UHFFFAOYSA-NBDBM50475099STK072615
Database identifiers
- CAS
313981-44-1- PubChem CID
- 779741
- DTXSID
DTXSID20354714- ChEMBL
CHEMBL426620
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 97.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 357
Physicochemical properties
- Boiling point
- 474.6 · 474.6±45.0 °C(Predicted)
- Density
- 1.32 · 1.320±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- pka
- 12.48 · 12.48±0.46(Predicted)
- form
- Solid
- color
- Light yellow to yellow
Chemistry & industry
Applications
UsesAntituberculosis agent-5 (compound 52) is a nitrofuranylamide derivative, inhibits M. tuberculosis UDP-Gal mutase. Antituberculosis agent-5 inhibits Glf activity with an IC50 value of 99 μM/mL and resists tuberculosis (TB) with a MIC value of 1.6 μg/mL[1].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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