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methyl azepane-3-carboxylate;hydrochloride - 97%, high purity , CAS No.198959-48-7
Basic Description
Synonyms
Methyl azepane-3-carboxylate hydrochloride | 198959-48-7 | methyl azepane-3-carboxylate | hydrochloride | Methylazepane-3-carboxylatehydrochloride | SCHEMBL6380748 | 1H-Azepine-3-carboxylic acid, hexahydro-, methyl ester, hydrochloride | AKOS016005940 | M
Specifications & Purity
≥97%
Storage Temp
Store at 2-8°C
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azepanes
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Azepanes
Alternative Parents
Methyl esters Amino acids and derivatives Monocarboxylic acids and derivatives Dialkylamines Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aliphatic heteromonocyclic compounds
Substituents
Azepane - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Secondary aliphatic amine - Secondary amine - Monocarboxylic acid or derivatives - Amine - Organonitrogen compound - Organooxygen compound - Hydrochloride - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Aliphatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as azepanes. These are organic compounds containing a saturated seven member heterocycle, with one nitrogen atom.
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
methyl azepane-3-carboxylate;hydrochloride
INCHI
InChI=1S/C8H15NO2.ClH/c1-11-8(10)7-4-2-3-5-9-6-7;/h7,9H,2-6H2,1H3;1H
InChIKey
ICRDHAUIOXALHS-UHFFFAOYSA-N
Smiles
COC(=O)C1CCCCNC1.Cl
Isomeric SMILES
COC(=O)C1CCCCNC1.Cl
PubChem CID
18784311
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
193.670 g/mol
XLogP3
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
193.087 Da
Monoisotopic Mass
193.087 Da
Topological Polar Surface Area
38.300 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
136.000
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
2
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