Lysine-methotrexate - ≥98% , CAS No.80407-56-3

CAS: 80407-56-3 Cat. No.: L968538 PubChem CID: 133462

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCCCN)C(=O)O
• IUPAC Name: (2S)-6-amino-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]hexanoic acid
• InChIKey: XERJQLWAFDLUGV-HNNXBMFYSA-N
• INCHI: 1S/C21H27N9O3/c1-30(11-13-10-25-18-16(26-13)17(23)28-21(24)29-18)14-7-5-12(6-8-14)19(31)27-15(20(32)33)4-2-3-9-22/h5-8,10,15H,2-4,9,11,22H2,1H3,(H,27,31)(H,32,33)(H4,23,24,25,28,29)/t15-/m0/s1
• Isomere SMILES: CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCCCN)C(=O)O
• Alternative CAS-Nummer: 80407-56-3
• PubChem CID: 133462
• MeSH-Eintrag: ADMPL;lysine-methotrexate;lysine-methotrexate trihydrobromide;N(alpha)-(p-amino-4-deoxy-N(10)-methylpteroyl)lysine

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Ebene5 Benzamides
          • Ebene6 Hippuric acids and derivatives
            • Ebene7 Hippuric acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides - Hippuric acids and derivatives
• Direct Parent: Hippuric acids
• Alternative Parents: N-acyl-alpha amino acids Pteridines and derivatives Aminobenzamides Medium-chain fatty acids Dialkylarylamines Benzoyl derivatives Aniline and substituted anilines Heterocyclic fatty acids Aralkylamines Aminopyrimidines and derivatives Amino fatty acids Pyrazines Imidolactams Heteroaromatic compounds Secondary carboxylic acid amides Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - Hippuric acid - Pteridine - Aminobenzoic acid or derivatives - Aminobenzamide - Alpha-amino acid or derivatives - Aniline or substituted anilines - Dialkylarylamine - Medium-chain fatty acid - Tertiary aliphatic/aromatic amine - Benzoyl - Aralkylamine - Heterocyclic fatty acid - Aminopyrimidine - Amino fatty acid - Fatty acyl - Fatty acid - Imidolactam - Pyrimidine - Pyrazine - Heteroaromatic compound - Amino acid - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Carbonyl group - Amine - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as hippuric acids. These are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 453.500 g/mol
• XLogP3: -3.900
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 10
• Exact Mass: 453.224 Da
• Monoisotopic Mass: 453.224 Da
• Topological Polar Surface Area: 199.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 646.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 80407-56-3. InChIKey XERJQLWAFDLUGV-HNNXBMFYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.