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Methyl 2-amino-4,5-dimethyl-benzoate , CAS No.19258-73-2
Discover Methyl 2-amino-4,5-dimethyl-benzoate by Aladdin Scientific in for only $179.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
methyl 2-amino-4,5-dimethylbenzoate | 19258-73-2 | METHYL 2-AMINO-4,5-DIMETHYL-BENZOATE | MFCD11505980 | Benzoic acid, 2-amino-4,5-dimethyl-, methyl ester | methyl 4,5-dimethyl-2-aminobenzoate | NSC106591 | SCHEMBL681252 | DTXSID20295971 | OEBNORXUIYOXGB-UHFFFAOYSA-N | methy
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzoic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Benzoic acid esters
Alternative Parents
Aminobenzoic acids and derivatives o-Xylenes Benzoyl derivatives Aniline and substituted anilines Vinylogous amides Methyl esters Amino acids and derivatives Monocarboxylic acids and derivatives Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Aminobenzoic acid or derivatives - Benzoate ester - Benzoyl - Aniline or substituted anilines - Xylene - O-xylene - Vinylogous amide - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic 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
methyl 2-amino-4,5-dimethylbenzoate
INCHI
InChI=1S/C10H13NO2/c1-6-4-8(10(12)13-3)9(11)5-7(6)2/h4-5H,11H2,1-3H3
InChIKey
OEBNORXUIYOXGB-UHFFFAOYSA-N
Smiles
CC1=CC(=C(C=C1C)N)C(=O)OC
Isomeric SMILES
CC1=CC(=C(C=C1C)N)C(=O)OC
Molecular Weight
179.22
Reaxy-Rn
2208390
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2208390&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
179.220 g/mol
XLogP3
2.400
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
179.095 Da
Monoisotopic Mass
179.095 Da
Topological Polar Surface Area
52.300 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
193.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
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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