1-tert-Butyl 2-Methyl 3-oxopiperidine-1,2-dicarboxylate
- Iupac Name：1-O-tert-butyl 2-O-methyl 3-oxopiperidine-1,2-dicarboxylate
- CAS No.: 122019-53-8
- Molecular Weight：257.28296
- Modify Date.: 2022-11-03 09:04
1. Names and Identifiers
- 1.1 Name
- 1-tert-Butyl 2-Methyl 3-oxopiperidine-1,2-dicarboxylate
- 1.2 Synonyms
1-(tert-butoxycarbonyl)-2-methyl-3-oxopiperidine-2-carboxylic acid 1,2-Piperidinedicarboxylic acid, 3-oxo-, 1-(1,1-diMethylethyl) 2-Methyl ester 3-Oxo-1,2-piperidinedicarboxylic acid 1-(1,1-dimethylethyl) 2-methyl ester Methyl 1-Boc-3-oxopiperidine-2-carboxylate
- 1.3 CAS No.
- 122019-53-8
- 1.4 CID
- 10848739
- 1.5 Molecular Formula
- C12H19NO5 (isomer)
- 1.6 Inchi
- InChI=1S/C12H19NO5/c1-12(2,3)18-11(16)13-7-5-6-8(14)9(13)10(15)17-4/h9H,5-7H2,1-4H3
- 1.7 InChIkey
- BEKOYYXLZWEFQT-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CC(C)(C)OC(=O)N1CCCC(=O)C1C(=O)OC
- 1.9 Isomers Smiles
- CC(C)(C)OC(=O)N1CCCC(=O)C1C(=O)OC
2. Properties
- 2.1 Density
- 1.175±0.06 g/cm3 (20 oC 760 Torr),
- 2.1 Boiling point
- 350.0±42.0℃ at 760 mmHg
- 2.1 Refractive index
- 1.483
- 2.1 Flash Point
- 165.5±27.9 °C
- 2.1 PSA
- 72.91000
- 2.1 logP
- 1.06590
- 2.1 Solubility
- 微溶 (5.7 g/L) (25 oC),
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. Synthesis Route
122019-53-8Total: 3 Synthesis Route
6. Computational chemical data
- Molecular Weight: 257.28296g/mol
- Molecular Formula: C12H19NO5
- Compound Is Canonicalized: True
- XLogP3-AA: 1.1
- Exact Mass: 257.12632271
- Monoisotopic Mass: 257.12632271
- Complexity: 358
- Rotatable Bond Count: 4
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Topological Polar Surface Area: 72.9
- Heavy Atom Count: 18
- 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: AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAAAAAADGzBgAYCCAMABAAIAICQGAAAAAAAAAAAAAGIAAACABYIgCANAAAEJgCQAAGcSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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