N-FORMYL-4-PIPECOLINE
- Iupac Name：4-methylpiperidine-1-carbaldehyde
- CAS No.: 21968-26-3
- Molecular Weight：127.18
- Modify Date.: 2022-10-30 22:51
1. Names and Identifiers
- 1.1 Name
- N-FORMYL-4-PIPECOLINE
- 1.2 Synonyms
1-Piperidinecarboxaldehyde, 4-methyl- N-FORMYL-4-PIPECOLINE
- 1.3 CAS No.
- 21968-26-3
- 1.4 CID
- 11804772
- 1.5 Molecular Formula
- C7H13NO (isomer)
- 1.6 Inchi
- InChI=1S/C7H13NO/c1-7-2-4-8(6-9)5-3-7/h6-7H,2-5H2,1H3
- 1.7 InChIkey
- WCKITLGQGJSRBV-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CC1CCN(CC1)C=O
- 1.9 Isomers Smiles
- CC1CCN(CC1)C=O
2. Properties
- 2.1 PSA
- 20.31000
- 2.1 logP
- 1.44850
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: 127.18g/mol
- Molecular Formula: C7H13NO
- Compound Is Canonicalized: True
- XLogP3-AA: 1
- Exact Mass: 127.099714038
- Monoisotopic Mass: 127.099714038
- Complexity: 95.1
- Rotatable Bond Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Topological Polar Surface Area: 20.3
- Heavy Atom Count: 9
- Defined Atom Stereocenter Count: 0
- 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: AAADccBiIAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAAAAAADQDBAAYCAAMAAAAIAAAAkAAAAAAAAAAAAAAIAAAAAAIAgAAEAAAABgCAAAAQAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
5. Recommended Suppliers
6. Realated Product Infomation
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