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(1R,2S) -2-phenylcycloalanine mandelate - ≥98%, high purity , CAS No.37388-05-9
Basic Description
Specifications & Purity
≥98%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic nitrogen compounds
Class
Organonitrogen compounds
Subclass
Amines
Intermediate Tree Nodes
Not available
Direct Parent
Aralkylamines
Alternative Parents
Benzene and substituted derivatives Organopnictogen compounds Monoalkylamines Hydrochlorides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Aralkylamine - Benzenoid - Monocyclic benzene moiety - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - Primary amine - Primary aliphatic amine - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl 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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
(1R,2S)-2-phenylcyclopropan-1-amine;hydrochloride
INCHI
InChI=1S/C9H11N.ClH/c10-9-6-8(9)7-4-2-1-3-5-7;/h1-5,8-9H,6,10H2;1H/t8-,9+;/m0./s1
InChIKey
ZPEFMSTTZXJOTM-OULXEKPRSA-N
Smiles
C1C(C1N)C2=CC=CC=C2.Cl
Isomeric SMILES
C1[C@H]([C@@H]1N)C2=CC=CC=C2.Cl
Alternate CAS
37388-05-9,1986-47-6
Molecular Weight
169.65
Reaxy-Rn
11403786
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11403786&ln=
Certificates(CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
169.650 g/mol
XLogP3
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
1
Exact Mass
169.066 Da
Monoisotopic Mass
169.066 Da
Topological Polar Surface Area
26.000 Ų
Heavy Atom Count
11
Formal Charge
0
Complexity
116.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
2
Undefined Atom Stereocenter Count
0
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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