2-[(5R)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]acetic acid
- Iupac Name：2-[(5R)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]acetic acid
- CAS No.: 894786-71-1
- Molecular Weight：198.22
- Modify Date.: 2022-11-11 11:43
1. Names and Identifiers
- 1.1 Name
- 2-[(5R)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]acetic acid
- 1.2 Synonyms
[(5R)-6-oxo-1,7-diazaspiro[4.4]non-7-yl]acetic acid 1,7-Diazaspiro[4.4]nonane-7-acetic acid, 6-oxo-, (5R)- 1,7-Diazaspiro[4.4]nonane-7acetic acid,6-oxo-,(5R)- ZINC95936763
- 1.3 CAS No.
- 894786-71-1
- 1.4 CID
- 73013462
- 1.5 Molecular Formula
- C9H14N2O3 (isomer)
- 1.6 Inchi
- InChI=1S/C9H14N2O3/c12-7(13)6-11-5-3-9(8(11)14)2-1-4-10-9/h10H,1-6H2,(H,12,13)/t9-/m1/s1
- 1.7 InChIkey
- LOQKVBLRVCSOQF-SECBINFHSA-N
- 1.8 Canonical Smiles
- C1CC2(CCN(C2=O)CC(=O)O)NC1
- 1.9 Isomers Smiles
- C1C[C@]2(CCN(C2=O)CC(=O)O)NC1
2. Properties
- 2.1 Density
- 1.35
- 2.1 Boiling point
- 458.2°C at 760 mmHg
- 2.1 Refractive index
- 1.582
- 2.1 Flash Point
- 230.9°C
- 2.1 PSA
- 69.64000
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: 198.22g/mol
- Molecular Formula: C9H14N2O3
- Compound Is Canonicalized: True
- XLogP3-AA: -2.9
- Exact Mass: 198.10044231
- Monoisotopic Mass: 198.10044231
- Complexity: 279
- Rotatable Bond Count: 2
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Topological Polar Surface Area: 69.6
- Heavy Atom Count: 14
- Defined Atom Stereocenter Count: 1
- 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: AAADccBzMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAAAAAAAAAAHgAQCAAADIjBgAQACAPAAgAIAAGQGAAAAAAAAAAAAIGIAAACQBIAwCAUAAAAFgCQAAEcAQAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6. Realated Product Infomation
![2-[(5R)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]acetic acid structure](http://structimg.guidechem.com/4/4/1132263.png)
![1,7-DIAZASPIRO[4.4]NONANE](https://structimg.guidechem.com/6/42/474701.png)
![1-Methyl-1,7-diazaspiro[4.4]nonane](https://structimg.guidechem.com/7/31/421110.png)
![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)
![N-CBZ-2,7-diazaspiro[4.4]nonane](https://structimg.guidechem.com/9/21/1394420.png)
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