4-Amino-2-methylbenzoic Acid - ≥98%(HPLC) , CAS No.2486-75-1

CAS: 2486-75-1 Cat. No.: A133080 Molecular Weight: 151.17 Beilstein Registry Number: 14(4)1348 EC Number: 627-987-6

GRADE & PURITY ≥98%(HPLC)

Synonyms

HY-12591A | BBL100078 | NSC49299 | NSC-49299 | 4-amino-2-methylbenzoic acid | 4-Amino-2-methyl-benzoic acid | MFCD06656133 | XRSQZFJLEPBPOZ-UHFFFAOYSA-N | SB36168 | AKOS005145866 | NSC 49299 | 4-Amino-o-toluic Acid | EN300-58860 | DTXSID80287155 | SY00332

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

HY-12591A | BBL100078 | NSC49299 | NSC-49299 | 4-amino-2-methylbenzoic acid | 4-Amino-2-methyl-benzoic acid | MFCD06656133 | XRSQZFJLEPBPOZ-UHFFFAOYSA-N | SB36168 | AKOS005145866 | NSC 49299 | 4-Amino-o-toluic Acid | EN300-58860 | DTXSID80287155 | SY00332

Specifications & Purity

≥98%(HPLC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488188931
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188931
• Canonical Smiles: CC1=C(C=CC(=C1)N)C(=O)O
• IUPAC Name: 4-amino-2-methylbenzoic acid
• InChIKey: XRSQZFJLEPBPOZ-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,9H2,1H3,(H,10,11)
• Isomeric SMILES: CC1=C(C=CC(=C1)N)C(=O)O
• WGK Germany: 3
• Molecular Weight: 151.17
• Beilstein: 14(4)1348
• Reaxy-Rn: 2803096
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2803096&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzoic acids
• Alternative Parents: Benzoic acids Benzoyl derivatives Aniline and substituted anilines Aminotoluenes Amino acids Monocarboxylic acids and derivatives Carboxylic acids Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid - Benzoic acid - Benzoyl - Aminotoluene - Aniline or substituted anilines - Toluene - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - 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 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

Associated Targets(Human)

ALB Tchem Serum albumin (2651 Activities)

Discover Target: ALB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Sensitivity: air sensitive
• Melt Point(°C): 160-165°C
• Molecular Weight: 151.160 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 151.063 Da
• Monoisotopic Mass: 151.063 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 158.000
• 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