Methyl 3-Amino-5-bromo-2-methylbenzoate - ≥98% , CAS No.1000342-11-9

CAS: 1000342-11-9 Cat. No.: M158618 Molecular Weight: 244.09 EC Number: 811-830-5

GRADE & PURITY ≥98%

Synonyms

AKOS014641476 | SY016738 | benzoic acid, 3-amino-5-bromo-2-methyl-, methyl ester | Methyl 3-amino-5-bromo-2-methylbenzoate | Methyl 3-amino-5-bromo-2-methyl-benzoate | FT-0736309 | EN300-255346 | Z1259106646 | 3-amino-2-methyl-5-bromo benzoic acid methyl

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS014641476 | SY016738 | benzoic acid, 3-amino-5-bromo-2-methyl-, methyl ester | Methyl 3-amino-5-bromo-2-methylbenzoate | Methyl 3-amino-5-bromo-2-methyl-benzoate | FT-0736309 | EN300-255346 | Z1259106646 | 3-amino-2-methyl-5-bromo benzoic acid methyl

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488200664
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200664
• Canonical Smiles: CC1=C(C=C(C=C1N)Br)C(=O)OC
• IUPAC Name: methyl 3-amino-5-bromo-2-methylbenzoate
• InChIKey: NMLOSXSDLWFBKT-UHFFFAOYSA-N
• INCHI: 1S/C9H10BrNO2/c1-5-7(9(12)13-2)3-6(10)4-8(5)11/h3-4H,11H2,1-2H3
• Isomeric SMILES: CC1=C(C=C(C=C1N)Br)C(=O)OC
• Molecular Weight: 244.09
• Reaxy-Rn: 22884302
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22884302&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 3-halobenzoic acids and derivatives Benzoyl derivatives Aniline and substituted anilines Aminotoluenes Bromobenzenes Aryl bromides Methyl esters Amino acids and derivatives Primary amines Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid or derivatives - Benzoate ester - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Aminotoluene - Aniline or substituted anilines - Benzoyl - Bromobenzene - Halobenzene - Toluene - Aryl bromide - Aryl halide - Methyl ester - Carboxylic acid ester - Amino acid or derivatives - Carboxylic acid derivative - Organonitrogen compound - Organobromide - Organohalogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Primary 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Melt Point(°C): 52 °C
• Molecular Weight: 244.080 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 242.989 Da
• Monoisotopic Mass: 242.989 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 198.000
• 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

References

1. Mengting Lin, Wangwei Guo, Zhentao Zhang, Yi Zhou, Jiejian Chen, Tiantian Wang, Xincheng Zhong, Yiying Lu, Qiyao Yang, Qichun Wei, Min Han, Donghang Xu, Jianqing Gao.  (2019)  Reduced Toxicity of Liposomal Nitrogen Mustard Prodrug Formulation Activated by an Intracellular ROS Feedback Mechanism in Hematological Neoplasm Models.  MOLECULAR PHARMACEUTICS,      [PMID:31825633] [10.1021/acs.molpharmaceut.9b00928]

2. Jin Long Zhang, Xiao Wei Zhang, Bing Yuan, Heng Zhang, Xing Zhi Wang, Hao Wang, Hong Wei Zhao.  (2024)  Supramolecular Chemotherapy: Complexation by Carboxylated Pillar[6]arene for Decreasing Cytotoxicity of Nitrogen Mustard to Normal Cells and Enhancing Its Antitumor Efficiency against Breast Cancer.  ACS Omega,      [PMID:38497008] [10.1021/acsomega.3c09353]