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Ethyl 4-amino-3-ethoxybenzoate , CAS No.342044-64-8
Basic Description
Synonyms
ethyl 4-amino-3-ethoxybenzoate | 342044-64-8 | Oprea1_379803 | ethyl4-amino-3-ethoxybenzoate | SCHEMBL670443 | LYTRTSUGQUYFDO-UHFFFAOYSA-N | DTXSID401257072 | MFCD01463643 | AKOS015948576 | SB78539 | NS-02316 | CS-0029739 | FT-0712262 | Benzoic acid, 4-amino-3-ethoxy-, ethyl ester
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 Aminophenyl ethers Phenoxy compounds Benzoyl derivatives Aniline and substituted anilines Alkyl aryl ethers Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Aminobenzoic acid or derivatives - Benzoate ester - Aminophenyl ether - Phenoxy compound - Benzoyl - Aniline or substituted anilines - Phenol ether - Alkyl aryl ether - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - 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
ethyl 4-amino-3-ethoxybenzoate
INCHI
InChI=1S/C11H15NO3/c1-3-14-10-7-8(5-6-9(10)12)11(13)15-4-2/h5-7H,3-4,12H2,1-2H3
InChIKey
LYTRTSUGQUYFDO-UHFFFAOYSA-N
Smiles
CCOC1=C(C=CC(=C1)C(=O)OCC)N
Isomeric SMILES
CCOC1=C(C=CC(=C1)C(=O)OCC)N
Molecular Weight
209.24
Reaxy-Rn
22294169
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22294169&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
209.240 g/mol
XLogP3
1.800
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
5
Exact Mass
209.105 Da
Monoisotopic Mass
209.105 Da
Topological Polar Surface Area
61.600 Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
208.000
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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