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N-tert-butyl-11-methyl-9,10-dihydro-9,10-ethanoanthracene-11-carboxamide
1. Names and Identifiers
- 1.1 Name
- N-tert-butyl-11-methyl-9,10-dihydro-9,10-ethanoanthracene-11-carboxamide
- 1.2 Synonyms
- 9,10-ethanoanthracene-11-carboxamide, N-(1,1-dimethylethyl)-9,10-dihydro-11-methyl-; AC1MJ08N; AKOS000609333; AKOS022062331; BAS 00394174; BIM-0029487.P001; CBMICRO_029685; DTXSID20389263; MCULE-1084688088; MOLPORT-001-929-546; N-tert-Butyl-15-methyltetracyclo[6.6.2.0~2,7~.0~9,14~]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide; OPREA1_108254; OPREA1_329868; STK331841;
- 1.3 CAS No.
- 5630-72-8
- 1.4 CID
- 3104476
- 1.5 Molecular Formula
- C22H25NO
- 1.6 Inchi
- InChI=1S/C22H25NO/c1-21(2,3)23-20(24)22(4)13-18-14-9-5-7-11-16(14)19(22)17-12-8-6-10-15(17)18/h5-12,18-19H,13H2,1-4H3,(H,23,24)
- 1.7 InChkey
- WCKVXWODKRHHPS-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CC1(CC2C3=CC=CC=C3C1C4=CC=CC=C24)C(=O)NC(C)(C)C
- 1.9 Isomers Smiles
- CC1(CC2C3=CC=CC=C3C1C4=CC=CC=C24)C(=O)NC(C)(C)C
2. 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
3. Computed Properties
- Molecular Weight：319.448g/mol
- Molecular Formula：C22H25NO
- Compound Is Canonicalized：True
- Exact Mass：4.2
- XLogP3-AA：319.193614421
- Monoisotopic Mass：319.193614421
- Complexity：483
- Rotatable Bond Count：2
- Hydrogen Bond Donor Count：1
- Hydrogen Bond Acceptor Count：1
- Topological Polar Surface Area：29.1
- Heavy Atom Count：：24
- Defined Atom Stereocenter Count：0
- Undefined Atom Stereocenter Count：1
- Defined Bond Stereocenter Count：0
- Undefined Bond Stereocenter Count：0
- Isotope Atom Count：0
- Covalently-Bonded Unit Count：1
- CACTVS Substructure Key Fingerprint：AAADceB6IAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGDAAAAAADBQAAAHgAQAAAAD4iBmAAyAILAAACIAiFSEAACAAAgAAAIiAEAAIgIIDKAkRCEIAAglACIiAcYiMCPgAAAAAAQAACAAAQAACAAAAAAAAAAAA==
4. Realated Product Infomation
EN
