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(R)-3-Amino-3-(4-bromo-phenyl)-propionic acid - 95%, high purity , CAS No.479074-63-0
Basic Description
Synonyms
479074-63-0 | (r)-3-(p-bromophenyl)-beta-alanine | (r)-3-amino-3-(4-bromophenyl)propanoic acid | (3r)-3-amino-3-(4-bromophenyl)propanoic acid | (r)-3-amino-3-(4-bromophenyl)propionic acid | (r)-3-amino-3-(4-bromo-phenyl)-propionic acid | h-d-beta-phe(4-br)-oh | (R)-BET
Specifications & Purity
≥95%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Subclass
Amino acids, peptides, and analogues
Intermediate Tree Nodes
Amino acids and derivatives
Direct Parent
Beta amino acids and derivatives
Alternative Parents
Phenylpropanoic acids Bromobenzenes Aralkylamines Aryl bromides Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organobromides Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Beta amino acid or derivatives - 3-phenylpropanoic-acid - Bromobenzene - Halobenzene - Aralkylamine - Aryl bromide - Benzenoid - Aryl halide - Monocyclic benzene moiety - Amino acid - Carboxylic acid - Monocarboxylic acid or derivatives - Organopnictogen compound - Organobromide - Organohalogen compound - Organonitrogen compound - Primary aliphatic amine - Organooxygen compound - Carbonyl group - Amine - Organic nitrogen compound - Organic oxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon 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
(3R)-3-amino-3-(4-bromophenyl)propanoic acid
INCHI
InChI=1S/C9H10BrNO2/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m1/s1
InChIKey
RBOUYDUXPMAYMJ-MRVPVSSYSA-N
Smiles
C1=CC(=CC=C1C(CC(=O)O)N)Br
Isomeric SMILES
C1=CC(=CC=C1[C@@H](CC(=O)O)N)Br
Molecular Weight
244.1
Reaxy-Rn
2365903
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2365903&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
244.080 g/mol
XLogP3
-0.700
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
3
Exact Mass
242.989 Da
Monoisotopic Mass
242.989 Da
Topological Polar Surface Area
63.300 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
178.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
1
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
1
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