4-[N-(2,4-Diamino-6-pteridinylmethyl)-N-methylamino]benzoic acid - ≥95% , CAS No.19741-14-1

CAS: 19741-14-1 Cat. No.: N467541 Molecular Weight: 325.33 EC Number: 691-130-2

GRADE & PURITY ≥95%

Synonyms

DTXSID20173427 | MFCD00075774 | a-naphthoquinone | 4-(((2,4-Diaminopteridin-6-yl)methyl)(methyl)amino)benzoicacid | Canescine | HY-108251 | NSC-133723 | GEO-03114 | NSC 131463 | BCP9000998 | Methotrexate metabolite | Pedinex | UNII-P7OVP484DX | 3,4-Dihydr

Storage

Room temperature

Specifications

Synonyms

DTXSID20173427 | MFCD00075774 | a-naphthoquinone | 4-(((2, 4-Diaminopteridin-6-yl)methyl)(methyl)amino)benzoicacid | Canescine | HY-108251 | NSC-133723 | GEO-03114 | NSC 131463 | BCP9000998 | Methotrexate metabolite | Pedinex | UNII-P7OVP484DX | 3, 4-Dihydr

Specifications & Purity

≥95%

Storage

Room temperature

Action Type

INHIBITOR

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488184693
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184693
• Canonical Smiles: CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)O
• IUPAC Name: 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid
• InChIKey: LWCXZSDKANNOAR-UHFFFAOYSA-N
• INCHI: 1S/C15H15N7O2/c1-22(10-4-2-8(3-5-10)14(23)24)7-9-6-18-13-11(19-9)12(16)20-15(17)21-13/h2-6H,7H2,1H3,(H,23,24)(H4,16,17,18,20,21)
• Isomeric SMILES: CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)O
• Molecular Weight: 325.33
• Reaxy-Rn: 338817
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=338817&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pteridines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pteridines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pteridines and derivatives
• Alternative Parents: Aminobenzoic acids Benzoic acids Aniline and substituted anilines Benzoyl derivatives Dialkylarylamines Aminopyrimidines and derivatives Aralkylamines Pyrazines Imidolactams Heteroaromatic compounds Amino acids Carboxylic acids Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organooxygen compounds Organopnictogen compounds Primary amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aminobenzoic acid - Aminobenzoic acid or derivatives - Pteridine - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Aminopyrimidine - Aralkylamine - Monocyclic benzene moiety - Pyrazine - Pyrimidine - Benzenoid - Imidolactam - Heteroaromatic compound - Amino acid - Tertiary amine - Amino acid or derivatives - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Amine - Organic oxide - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Primary amine - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pteridines and derivatives. These are polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form pyrimido(4,5-b)pyrazine.
• 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

• Sensitivity: light sensitive;Moisture sensitive
• Molecular Weight: 325.330 g/mol
• XLogP3: -1.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 325.129 Da
• Monoisotopic Mass: 325.129 Da
• Topological Polar Surface Area: 144.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 444.000
• 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. Jiang Xiaoqian, Qu Aihua, Xu Xinxin, Kuang Hua, Liu Liqiang, Xu Chuanlai.  (2024)  A gold-based multiplex immunochromatographic sensor for detecting paclitaxel, methotrexate, and 5-fluorouracil in clinical samples.  Nano Research,      [PMID:] [10.1007/s12274-024-6649-7]