Ethyl 3,4-diaminobenzoate, 97% - ≥98% , CAS No.37466-90-3

CAS: 37466-90-3 Cat. No.: E138760 Molecular Weight: 180.21 EC Number: 670-460-0

GRADE & PURITY ≥98%

Synonyms

AC-30075 | SY043331 | 3,4-Diaminobenzoic acid, ethyl ester | Benzoic acid, 3,4-diamino-, ethyl ester | MFCD00179337 | DTXSID60332576 | Maybridge3_004764 | IDI1_016151 | AKOS005169874 | FT-0639377 | E0930 | ethyl 3,4-diaminobenzoate | NUJBTXFFJUGENN-UHFFFA

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

AC-30075 | SY043331 | 3, 4-Diaminobenzoic acid, ethyl ester | Benzoic acid, 3, 4-diamino-, ethyl ester | MFCD00179337 | DTXSID60332576 | Maybridge3_004764 | IDI1_016151 | AKOS005169874 | FT-0639377 | E0930 | ethyl 3, 4-diaminobenzoate | NUJBTXFFJUGENN-UHFFFA

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504758909
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758909
• Canonical Smiles: CCOC(=O)C1=CC(=C(C=C1)N)N
• IUPAC Name: ethyl 3,4-diaminobenzoate
• InChIKey: NUJBTXFFJUGENN-UHFFFAOYSA-N
• INCHI: 1S/C9H12N2O2/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2,10-11H2,1H3
• Isomeric SMILES: CCOC(=O)C1=CC(=C(C=C1)N)N
• Molecular Weight: 180.21
• Reaxy-Rn: 2721238
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2721238&ln=

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 Benzoyl derivatives Aniline and substituted anilines Carboxylic acid 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 - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Amine - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen 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

• Solubility: Soluble in Methanol
• Sensitivity: Air sensitive
• Melt Point(°C): 112 °C
• Molecular Weight: 180.200 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 180.09 Da
• Monoisotopic Mass: 180.09 Da
• Topological Polar Surface Area: 78.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 184.000
• 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