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2，3-Dihydroxy-3-(4-hydroxyphenyl)propanoic acid - ≥97%, high purity , CAS No.100201-57-8
Basic Description
Specifications & Purity
≥97%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Phenylpropanoic acids
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Phenylpropanoic acids
Alternative Parents
Beta hydroxy acids and derivatives 1-hydroxy-2-unsubstituted benzenoids Monosaccharides Benzene and substituted derivatives Alpha hydroxy acids and derivatives Secondary alcohols 1,2-diols Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
3-phenylpropanoic-acid - 1-hydroxy-2-unsubstituted benzenoid - Beta-hydroxy acid - Phenol - Alpha-hydroxy acid - Monocyclic benzene moiety - Hydroxy acid - Monosaccharide - Benzenoid - 1,2-diol - Secondary alcohol - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic alcohol - Alcohol - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
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
2,3-dihydroxy-3-(4-hydroxyphenyl)propanoic acid
INCHI
InChI=1S/C9H10O5/c10-6-3-1-5(2-4-6)7(11)8(12)9(13)14/h1-4,7-8,10-12H,(H,13,14)
InChIKey
LERAXVLCHXAZGX-UHFFFAOYSA-N
Smiles
C1=CC(=CC=C1C(C(C(=O)O)O)O)O
Isomeric SMILES
C1=CC(=CC=C1C(C(C(=O)O)O)O)O
PubChem CID
53440648
Molecular Weight
198.18
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
198.170 g/mol
XLogP3
-0.300
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
3
Exact Mass
198.053 Da
Monoisotopic Mass
198.053 Da
Topological Polar Surface Area
98.000 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
197.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
2
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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