N-CBZ-2,7-diazaspiro[4.4]nonane
- Iupac Name：benzyl 2,7-diazaspiro[4.4]nonane-2-carboxylate
- CAS No.: 1086394-74-2
- Molecular Weight：260.3315
- Modify Date.: 2024-03-05 04:49
1. Names and Identifiers
- 1.1 Name
- N-CBZ-2,7-diazaspiro[4.4]nonane
- 1.2 Synonyms
2,7-Diazaspiro[4.4]nonane-2-carboxylic acid, phenylmethyl ester 2-Cbz-2,7-diazaspiro[4.4]nonane 2-Cbz-2,7-diaza-spiro[4.4]nonane 2-Cbz-2,7-diaza-spiro[4.4]nonane - D11551 benzyl 2,7-diazaspiro[4.4]nonane-2-carboxylate Chemistry 11033 MFCD11223518 Phenylmethyl 2,7-diazaspiro[4.4]nonane-2-carboxylate
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- 1.3 CAS No.
- 1086394-74-2
- 1.4 CID
- 72207511
- 1.5 Molecular Formula
- C15H20N2O2 (isomer)
- 1.6 Inchi
- InChI=1S/C15H20N2O2/c18-14(19-10-13-4-2-1-3-5-13)17-9-7-15(12-17)6-8-16-11-15/h1-5,16H,6-12H2
- 1.7 InChIkey
- PLXIARBVQGKHSZ-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- C1CNCC12CCN(C2)C(=O)OCC3=CC=CC=C3
- 1.9 Isomers Smiles
- C1CNCC12CCN(C2)C(=O)OCC3=CC=CC=C3
2. Properties
- 2.1 Density
- 1.19±0.1 g/cm3(Predicted)
- 2.1 Boiling point
- 406.0±38.0 °C(Predicted)
- 2.1 Refractive index
- 1.591 (Predicted)
- 2.1 Flash Point
- 199.3±26.8 °C (Predicted)
- 2.1 Precise Quality
- 260.15200
- 2.1 PSA
- 41.57000
- 2.1 logP
- 2.27530
- 2.1 pKa
- 11.02±0.20(Predicted)
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: 260.3315g/mol
- Molecular Formula: C15H20N2O2
- Compound Is Canonicalized: True
- XLogP3-AA: 1.6
- Exact Mass: 260.152477885
- Monoisotopic Mass: 260.152477885
- Complexity: 328
- Rotatable Bond Count: 3
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Topological Polar Surface Area: 41.6
- Heavy Atom Count: 19
- 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: AAADceBzMAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAAABAAAAHgAQAAAADgDhmAYwCIPABACIAiBCGAACAAAgAAAIiIAICIgIJiKA8RiMMAAk1gGIqAeQwCAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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6. Realated Product Infomation
![N-CBZ-2,7-diazaspiro[4.4]nonane structure](http://structimg.guidechem.com/9/21/1394420.png)
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![2-(PHENYLMETHYL)-2,7-DIAZASPIRO[4.4]NONANE](https://structimg.guidechem.com/12/60/101039.png)
![2,7-diazaspiro[4.4]nonan-3-one](https://structimg.guidechem.com/7/7/604566.png)
![2,7-DIAZASPIRO[4.4]NONANE, 2-METHYL-](https://structimg.guidechem.com/4/28/459747.png)
![2,7-diazaspiro[4.4]nonan-1-one](https://structimg.guidechem.com/10/10/604569.png)
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