2-methyl-N-{4-[(2-methyl-3-furoyl)amino]butyl}-3-furamide
- Iupac Name：4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one
- CAS No.: 17951-19-8
- Molecular Weight：364.353
- Modify Date.: 2022-02-11 22:56
1. Names and Identifiers
- 1.1 Name
- 2-methyl-N-{4-[(2-methyl-3-furoyl)amino]butyl}-3-furamide
- 1.2 CAS No.
- 17951-19-8
- 1.3 CID
- 442882
- 1.4 Molecular Formula
- C24H31NO3S (isomer)
- 1.5 Inchi
- InChI=1S/C21H16O6/c1-23-16-7-12-5-13-9-25-21(22)20(13)19(14(12)8-17(16)24-2)11-3-4-15-18(6-11)27-10-26-15/h3-8H,9-10H2,1-2H3
- 1.6 InChkey
- RTDRYYULUYRTAN-UHFFFAOYSA-N
- 1.7 Canonical Smiles
- COC1=CC2=CC3=C(C(=C2C=C1OC)C4=CC5=C(C=C4)OCO5)C(=O)OC3
- 1.8 Isomers Smiles
- COC1=CC2=CC3=C(C(=C2C=C1OC)C4=CC5=C(C=C4)OCO5)C(=O)OC3
2. Properties
- 3.1 Melting point
- 240°
- 3.1 Boiling point
- 511.9±50.0 C at 760 mmHg (Predicted)
- 3.1 Refractive index
- 1.658
- 3.1 Flash Point
- 298.6±32.9 C (Predicted)
- 3.1 Vapour pressure
- 1.93E-14mmHg at 25°C
- 3.1 PSA
- 63.22
3. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | no data available |
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
4. Computational chemical data
- Molecular Weight: 364.353g/mol
- Molecular Formula: C24H31NO3S
- Compound Is Canonicalized: True
- XLogP3-AA: 4
- Exact Mass: 364.09468823
- Monoisotopic Mass: 364.09468823
- Complexity: 567
- Rotatable Bond Count: 3
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 6
- Topological Polar Surface Area: 63.2
- Heavy Atom Count: 27
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADceB4OAAAAAAAAAAAAAAAAAAAASJAAAAwYMAAAAAAAEjBVAAAGgAAAAAADASgmAMyDsAABACIAiDSCAACCAAkIAAIiAEGiMgdJjKENRqiMSIkwBEOqQeKyPCO4AADAAAQQADAAAYAACCAAAAAAAAAAA==
6. Realated Product Infomation
![2-methyl-N-{4-[(2-methyl-3-furoyl)amino]butyl}-3-furamide structure](https://imgen3.guidechem.com/img/spider/2022/8/6/1659791550899272.gif)
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