D-Folic Acid - ≥95% , CAS No.65165-91-5

CAS: 65165-91-5 Cat. No.: D1045043 Molecular Weight: 441.4 PubChem CID: 135405876

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
• IUPAC Name: (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
• InChIKey: OVBPIULPVIDEAO-GFCCVEGCSA-N
• INCHI: 1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m1/s1
• Isomeric SMILES: C1=CC(=CC=C1C(=O)N[C@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
• PubChem CID: 135405876
• Molecular Weight: 441.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pteridines and derivatives
      • Subclass Pterins and derivatives
        • Level5 Pteroic acids and derivatives
          • Level6 Folic acids and derivatives
            • Level7 Folic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pteridines and derivatives
• Subclass: Pterins and derivatives
• Intermediate Tree Nodes: Pteroic acids and derivatives - Folic acids and derivatives
• Direct Parent: Folic acids
• Alternative Parents: Glutamic acid and derivatives Hippuric acids N-acyl-alpha amino acids Aminobenzamides Aniline and substituted anilines Benzoyl derivatives Phenylalkylamines Pyrimidones Secondary alkylarylamines Aminopyrimidines and derivatives Dicarboxylic acids and derivatives Pyrazines Heteroaromatic compounds Vinylogous amides Secondary carboxylic acid amides Amino acids Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Primary amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Folic acid - Glutamic acid or derivatives - Hippuric acid or derivatives - Hippuric acid - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Aminobenzamide - Aminobenzoic acid or derivatives - Benzoic acid or derivatives - Benzamide - Benzoyl - Phenylalkylamine - Aniline or substituted anilines - Aminopyrimidine - Aralkylamine - Pyrimidone - Secondary aliphatic/aromatic amine - Pyrimidine - Pyrazine - Benzenoid - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Vinylogous amide - Heteroaromatic compound - Carboxamide group - Amino acid or derivatives - Amino acid - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Carboxylic acid - Secondary amine - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as folic acids. These are heterocyclic compounds based on the 4-[(pteridin-6-ylmethyl)amino]benzoic acid skeleton conjugated with one or more L-glutamate units.
• 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

• Molecular Weight: 441.400 g/mol
• XLogP3: -1.100
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 9
• Exact Mass: 441.14 Da
• Monoisotopic Mass: 441.14 Da
• Topological Polar Surface Area: 209.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 767.000
• 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