10-Formyl-7,8-dihydro Folic Acid Calcium Salt - ≥85% , CAS No.28459-40-7 free acid

CAS: 28459-40-7 free acid Cat. No.: F358289 Molecular Weight: 471.42(free) EC Number: 801-526-0

GRADE & PURITY ≥85%

Synonyms

DTXSID00948216 | (2S)-2-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid | L-GLUTAMIC ACID, N-(4-(((2-AMINO-3,4,7,8-TETRAHYDRO-4-OXO-6-PTERIDINYL)METHYL)FORMYLAMINO)BENZOYL)- | 10-Formyldihydrofolate | N-

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

DTXSID00948216 | (2S)-2-[[4-[(2-amino-4-oxo-7, 8-dihydro-3H-pteridin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid | L-GLUTAMIC ACID, N-(4-(((2-AMINO-3, 4, 7, 8-TETRAHYDRO-4-OXO-6-PTERIDINYL)METHYL)FORMYLAMINO)BENZOYL)- | 10-Formyldihydrofolate | N-

Specifications & Purity

≥85%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥85%

Names and Identifiers

• Canonical Smiles: C1C(=NC2=C(N1)N=C(NC2=O)N)CN(C=O)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid
• InChIKey: UXFQDXABPXWSTK-ZDUSSCGKSA-N
• INCHI: 1S/C20H21N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,13H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/t13-/m0/s1
• Isomeric SMILES: C1C(=NC2=C(N1)N=C(NC2=O)N)CN(C=O)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
• Molecular Weight: 471.42(free)
• Reaxy-Rn: 70909
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=70909&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pteridines and derivatives
      • Subclass Pterins and derivatives
        • Level5 Dihydropteroic acids and derivatives
          • Level6 Dihydrofolic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pteridines and derivatives
• Subclass: Pterins and derivatives
• Intermediate Tree Nodes: Dihydropteroic acids and derivatives
• Direct Parent: Dihydrofolic acids and derivatives
• Alternative Parents: Glutamic acid and derivatives Hippuric acids N-acyl-alpha amino acids Acylaminobenzoic acid and derivatives Anilides Benzoyl derivatives Pyrimidones Aminopyrimidines and derivatives Secondary alkylarylamines Dicarboxylic acids and derivatives Heteroaromatic compounds Vinylogous amides Tertiary carboxylic acid amides Amino acids Ketimines Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds Primary amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydrofolic acid or derivatives - Glutamic acid or derivatives - N-acyl-alpha-amino acid - Acylaminobenzoic acid or derivatives - N-acyl-alpha amino acid or derivatives - Hippuric acid - Hippuric acid or derivatives - Alpha-amino acid or derivatives - Benzamide - Benzoic acid or derivatives - Anilide - Benzoyl - Aminopyrimidine - Pyrimidone - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Dicarboxylic acid or derivatives - Vinylogous amide - Heteroaromatic compound - Tertiary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Amino acid - Ketimine - Secondary carboxylic acid amide - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Carboxylic acid - Secondary amine - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Primary amine - Organooxygen compound - Organonitrogen compound - Imine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dihydrofolic acids and derivatives. These are heterocyclic compounds based on the 5,6-dihydropteroic acid/7,8-dihydropteroic acid skeleton conjugated with one or more L-glutamic acid units (or derivative thereof).
• External Descriptors: dihydrofolic acids

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: Aqueous Acid (Slightly), Aqueous Base (Slightly)
• Sensitivity: Moisture sensitive；heat sensitive
• Melt Point(°C): >219° C (dec.)
• Molecular Weight: 471.400 g/mol
• XLogP3: -1.500
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 9
• Exact Mass: 471.15 Da
• Monoisotopic Mass: 471.15 Da
• Topological Polar Surface Area: 216.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 966.000
• 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