Methyl 4-amino-2-methyl-5-nitrobenzoate - ≥95% , CAS No.1260848-51-8

CAS: 1260848-51-8 Cat. No.: M190380 Peso molecular: 210.19 Número EC: 876-174-4

GRADE & PURITY ≥95%

Synonyms

LCZC2174 | DS-12200 | Methyl4-amino-2-methyl-5-nitrobenzoate | SCHEMBL13516231 | Benzoic acid, 4-amino-2-methyl-5-nitro-, methyl ester | Methyl 4-amino-2-methyl-5-nitrobenzoate | A889761 | 4-Amino-2-methyl-5-nitrobenzoic acid methyl ester | MFCD08458965 |

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

LCZC2174 | DS-12200 | Methyl4-amino-2-methyl-5-nitrobenzoate | SCHEMBL13516231 | Benzoic acid, 4-amino-2-methyl-5-nitro-, methyl ester | Methyl 4-amino-2-methyl-5-nitrobenzoate | A889761 | 4-Amino-2-methyl-5-nitrobenzoic acid methyl ester | MFCD08458965 |

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=C(C=C1C(=O)OC)[N+](=O)[O-])N
• IUPAC Name: methyl 4-amino-2-methyl-5-nitrobenzoate
• InChIKey: JWLVSMLOEYNNHO-UHFFFAOYSA-N
• INCHI: 1S/C9H10N2O4/c1-5-3-7(10)8(11(13)14)4-6(5)9(12)15-2/h3-4H,10H2,1-2H3
• Isómeros SMILES: CC1=CC(=C(C=C1C(=O)OC)[N+](=O)[O-])N
• Peso molecular: 210.19
• Reaxy-Rn: 22986893
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22986893&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: Aminobenzoic acids and derivatives Benzoic acid esters Nitrobenzenes Nitrotoluenes Nitroaromatic compounds Benzoyl derivatives Aniline and substituted anilines Aminotoluenes Methyl esters Amino acids and derivatives Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Primary amines Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Aminobenzoic acid or derivatives - Benzoate ester - Nitrobenzene - Nitrotoluene - Nitroaromatic compound - Benzoyl - Aminotoluene - Aniline or substituted anilines - Toluene - Methyl ester - Amino acid or derivatives - Organic nitro compound - Carboxylic acid ester - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic oxoazanium - Organic salt - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Primary amine - Amine - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organic zwitterion - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
• 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

• Peso molecular: 210.190 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 210.064 Da
• Monoisotopic Mass: 210.064 Da
• Topological Polar Surface Area: 98.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 263.000
• 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