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3-Methylpiperidine-3-carboxylic acid , CAS No.116140-49-9
Discover 3-Methylpiperidine-3-carboxylic acid by Aladdin Scientific in for only $107.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
3-Methylpiperidine-3-carboxylic acid | 116140-49-9 | 3-Piperidinecarboxylic acid, 3-methyl- | 3-METHYL-3-PIPERIDINECARBOXYLIC ACID | Methylhexahydronikotinsaure | SCHEMBL1131765 | DTXSID30593596 | DEMOKNSWMVAJPZ-UHFFFAOYSA-N | 3-Methylpiperidine-3-carboxylicacid | AMY33753
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Piperidines
Subclass
Piperidinecarboxylic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Piperidinecarboxylic acids
Alternative Parents
Amino acids Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aliphatic heteromonocyclic compounds
Substituents
Piperidinecarboxylic acid - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Azacycle - Secondary amine - Monocarboxylic acid or derivatives - Amine - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Aliphatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as piperidinecarboxylic acids. These are compounds containing a piperidine ring which bears a carboxylic acid group.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
3-methylpiperidine-3-carboxylic acid
INCHI
InChI=1S/C7H13NO2/c1-7(6(9)10)3-2-4-8-5-7/h8H,2-5H2,1H3,(H,9,10)
InChIKey
DEMOKNSWMVAJPZ-UHFFFAOYSA-N
Smiles
CC1(CCCNC1)C(=O)O
Isomeric SMILES
CC1(CCCNC1)C(=O)O
Molecular Weight
143.18
Reaxy-Rn
5498913
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5498913&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
143.180 g/mol
XLogP3
-2.100
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
143.095 Da
Monoisotopic Mass
143.095 Da
Topological Polar Surface Area
49.300 Ų
Heavy Atom Count
10
Formal Charge
0
Complexity
147.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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