CID 116685436
- Iupac Name:(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
- CAS No.: 87333-19-5
- Molecular Weight:416.518
- Modify Date.: 2022-02-11 09:57
1. Names and Identifiers
- 1.1 Name
- CID 116685436
- 1.2 Synonyms
3-(6-Methylpiperidin-2-yl)cyclohexane-1,2-dione
- 1.3 CAS No.
- 87333-19-5
- 1.4 CID
- 5362129
- 1.5 Molecular Formula
- C12H5Cl5O (isomer)
- 1.6 Inchi
- InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)/t15-,17-,18-,19-,20-/m0/s1
- 1.7 InChkey
- HDACQVRGBOVJII-JBDAPHQKSA-N
- 1.8 Canonical Smiles
- CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCC3CC2C(=O)O
- 1.9 Isomers Smiles
- CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2[C@H]3CCC[C@H]3C[C@H]2C(=O)O
2. Properties
- 3.1 Melting point
- 106-108°C
- 3.1 Vapour pressure
- 3.80X10-11 mm Hg at 25 deg C (est)
- 3.1 Precise Quality
- 416.23100
- 3.1 PSA
- 95.94000
- 3.1 logP
- 2.71200
3. Safety and Handling
- 4.1 Risk Statements
- R36/38
- 4.1 Safety Statements
- S26;S37/39
- 4.1 WGK Germany
- 2
- 4.1 RTECS
- GY5879600
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Reproductive toxicity, Category 1B
2.2 GHS label elements, including precautionary statements
Pictogram(s) | |
Signal word | Warning |
Hazard statement(s) | H360 May damage fertility or the unborn child |
Precautionary statement(s) | |
Prevention | P201 Obtain special instructions before use. P202 Do not handle until all safety precautions have been read and understood. P280 Wear protective gloves/protective clothing/eye protection/face protection. |
Response | P308+P313 IF exposed or concerned: Get medical advice/ attention. |
Storage | P405 Store locked up. |
Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
5. Computational chemical data
- Molecular Weight: 416.518g/mol
- Molecular Formula: C12H5Cl5O
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 416.23112213
- Monoisotopic Mass: 416.23112213
- Complexity: 619
- Rotatable Bond Count: 10
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 6
- Topological Polar Surface Area: 95.9
- Heavy Atom Count: 30
- Defined Atom Stereocenter Count: 5
- 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: AAADcfB7OAAAAAAAAAAAAAAAAAAAAeIAAAAwAAAAAAAWAAABAAAAHgAQCAAADSjhmAYyCIPABgCIAiHSGAACAAAgAAAIiIGIAIgKYDKAkTCXYAAklgCYiAeY2bOeAAAAAAAAAAAAAAAAAAAAAAAAAQAAAA==
7. Realated Product Infomation