Methyl 4-amino-3-(diethylamino)benzoate - ≥97% , CAS No.1314987-87-5

CAS: 1314987-87-5 Cat. No.: M181138 Molecular Weight: 222.3 PubChem CID: 54758771

GRADE & PURITY ≥97%

Synonyms

A888426 | Benzoic acid, 4-amino-3-(diethylamino)-, methyl ester | Methyl4-amino-3-(diethylamino)benzoate | Methyl 4-amino-3-(diethylamino)benzoate | 4-(Methoxycarbonyl)-2,2-diethylbenzene-1,2-diamine | 1314987-87-5 | AKOS015888626 | MFCD19684091 | BS-2054

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

A888426 | Benzoic acid, 4-amino-3-(diethylamino)-, methyl ester | Methyl4-amino-3-(diethylamino)benzoate | Methyl 4-amino-3-(diethylamino)benzoate | 4-(Methoxycarbonyl)-2, 2-diethylbenzene-1, 2-diamine | 1314987-87-5 | AKOS015888626 | MFCD19684091 | BS-2054

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCN(CC)C1=C(C=CC(=C1)C(=O)OC)N
• IUPAC Name: methyl 4-amino-3-(diethylamino)benzoate
• InChIKey: ILZMGHGPYNRXCS-UHFFFAOYSA-N
• INCHI: 1S/C12H18N2O2/c1-4-14(5-2)11-8-9(12(15)16-3)6-7-10(11)13/h6-8H,4-5,13H2,1-3H3
• Isomeric SMILES: CCN(CC)C1=C(C=CC(=C1)C(=O)OC)N
• PubChem CID: 54758771
• Molecular Weight: 222.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• 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 Dialkylarylamines Benzoyl derivatives Aniline and substituted anilines 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 - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Methyl ester - Tertiary amine - Amino acid or derivatives - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Hydrocarbon derivative - 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 222.280 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 222.137 Da
• Monoisotopic Mass: 222.137 Da
• Topological Polar Surface Area: 55.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 229.000
• 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