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DL-Alanine-1-¹³C - 99 atom% ¹³C, high purity , CAS No.102029-81-2
Basic Description
Synonyms
J-000547 | (1-~13~C)Alanine | DL-Alanine-13C-1 | DTXSID80906990 | 2-amino(113C)propanoic acid | HY-N2362S | CCRIS 6559 | Alanine-1-13C | MS-22720 | Alanine-1-13c(9ci) | DL-Alanine-1-13C | DL-Alanine-1-13C, 99 atom % 13C
Specifications & Purity
≥99 atom% 13C
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 - Alpha amino acids and derivatives
Direct Parent
Alanine and derivatives
Alternative Parents
Alpha amino acids Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aliphatic acyclic compounds
Substituents
Alanine or derivatives - Alpha-amino acid - Amino acid - Carboxylic acid - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Primary aliphatic amine - Carbonyl group - Amine - Organic oxygen compound - Organic oxide - Aliphatic acyclic compound
Description
This compound belongs to the class of organic compounds known as alanine and derivatives. These are compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
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-amino(113C)propanoic acid
INCHI
InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/i3+1
InChIKey
QNAYBMKLOCPYGJ-LBPDFUHNSA-N
Smiles
CC(C(=O)O)N
Isomeric SMILES
CC([13C](=O)O)N
Molecular Weight
90.09
Reaxy-Rn
635807
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=635807&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
90.090 g/mol
XLogP3
-3.000
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
90.051 Da
Monoisotopic Mass
90.051 Da
Topological Polar Surface Area
63.300 Ų
Heavy Atom Count
6
Formal Charge
0
Complexity
61.800
Isotope Atom Count
1
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
1
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