3-Amino-4-(methylamino)benzoic acid - ≥98% , CAS No.66315-15-9

CAS: 66315-15-9 Cat. No.: A194462 Peso molecular: 166.18 Número EC: 189-059-2

GRADE & PURITY ≥98%

Synonyms

A835417 | EN300-146275 | QZZIBMYRWBVKLM-UHFFFAOYSA-N | FT-0646452 | 3-amino-4-(methylamino) benzoic acid | DTXSID40467951 | SCHEMBL1067119 | DS-12822 | C76085 | 3-amino-4-(methylamino)benzoic acid | 3-amino-4-(methylamino)benzoicacid | FXE8Z9Q7KN | 3-Amin

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Specifications

Sinónimos

A835417 | EN300-146275 | QZZIBMYRWBVKLM-UHFFFAOYSA-N | FT-0646452 | 3-amino-4-(methylamino) benzoic acid | DTXSID40467951 | SCHEMBL1067119 | DS-12822 | C76085 | 3-amino-4-(methylamino)benzoic acid | 3-amino-4-(methylamino)benzoicacid | FXE8Z9Q7KN | 3-Amin

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Protected from light, Room temperature, Argon charged

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CNC1=C(C=C(C=C1)C(=O)O)N
• IUPAC Name: 3-amino-4-(methylamino)benzoic acid
• InChIKey: QZZIBMYRWBVKLM-UHFFFAOYSA-N
• INCHI: 1S/C8H10N2O2/c1-10-7-3-2-5(8(11)12)4-6(7)9/h2-4,10H,9H2,1H3,(H,11,12)
• Isómeros SMILES: CNC1=C(C=C(C=C1)C(=O)O)N
• Peso molecular: 166.18
• Reaxy-Rn: 2830295
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2830295&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Aminobenzoic acids and derivatives
          • Level6 Aminobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzoic acids
• Alternative Parents: Benzoic acids Phenylalkylamines Benzoyl derivatives Aniline and substituted anilines Secondary alkylarylamines Primary aromatic amines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid - Benzoic acid - Benzoyl - Aniline or substituted anilines - Phenylalkylamine - Secondary aliphatic/aromatic amine - Primary aromatic amine - Amino acid - Amino acid or derivatives - Carboxylic acid derivative - Secondary amine - Carboxylic acid - Monocarboxylic acid or derivatives - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Organic nitrogen compound - Amine - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.
• 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

Propiedades químicas y físicas

• Sensibilidad: Light sensitive
• Peso molecular: 166.180 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 166.074 Da
• Monoisotopic Mass: 166.074 Da
• Topological Polar Surface Area: 75.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 172.000
• 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