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(1S,2R)-rel-2-(methoxycarbonyl)cyclopropane-1-carboxylic acid - 97%, high purity , CAS No.31420-47-0
Basic Description
Synonyms
31420-47-0 | 88335-87-9 | (1S,2R)-2-(methoxycarbonyl)cyclopropane-1-carboxylic acid | (1S,2R)-2-(methoxycarbonyl)cyclopropanecarboxylic acid | (1S,2R)-rel-2-(methoxycarbonyl)cyclopropane-1-carboxylic acid | 1,2-Cyclopropanedicarboxylic acid, monomethyl ester, (1R,2
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Subclass
Cyclopropanecarboxylic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Cyclopropanecarboxylic acids
Alternative Parents
Dicarboxylic acids and derivatives Methyl esters Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aliphatic homomonocyclic compounds
Substituents
Dicarboxylic acid or derivatives - Cyclopropanecarboxylic acid - Methyl ester - Carboxylic acid ester - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as cyclopropanecarboxylic acids. These are organic compounds containing a carboxyl group attached to a cyclopropane ring.
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
(1S,2R)-2-methoxycarbonylcyclopropane-1-carboxylic acid
INCHI
InChI=1S/C6H8O4/c1-10-6(9)4-2-3(4)5(7)8/h3-4H,2H2,1H3,(H,7,8)/t3-,4+/m0/s1
InChIKey
IRRAJLZEAOBJIV-IUYQGCFVSA-N
Smiles
COC(=O)C1CC1C(=O)O
Isomeric SMILES
COC(=O)[C@@H]1C[C@@H]1C(=O)O
Molecular Weight
144.1253
Reaxy-Rn
3242816
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3242816&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
144.120 g/mol
XLogP3
-0.300
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
144.042 Da
Monoisotopic Mass
144.042 Da
Topological Polar Surface Area
63.600 Ų
Heavy Atom Count
10
Formal Charge
0
Complexity
175.000
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
1
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