DL-α-Methylhistidine dihydrochloride - ≥98% , CAS No.32381-18-3

CAS: 32381-18-3 Cat. No.: D349070 Molecular Weight: 242.1 PubChem CID: 44134823

GRADE & PURITY ≥98%

Synonyms

alpha-Methyl-DL-histidine dihydrochloride | MFCD00055953 | ALPHA-METHYL-DL-HISTIDINEDIHYDROCHLORIDE | H-beta-Me-DL-His-OH 2HCl | J-018721 | AS-49178 | alpha-Methylhistidine--hydrogen chloride (1/2) | S-32381-18-3 | 2-amino-3-(1H-imidazol-4-yl)-2-methylpro

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

alpha-Methyl-DL-histidine dihydrochloride | MFCD00055953 | ALPHA-METHYL-DL-HISTIDINEDIHYDROCHLORIDE | H-beta-Me-DL-His-OH 2HCl | J-018721 | AS-49178 | alpha-Methylhistidine--hydrogen chloride (1/2) | S-32381-18-3 | 2-amino-3-(1H-imidazol-4-yl)-2-methylpro

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(CC1=CN=CN1)(C(=O)O)N.Cl.Cl
• IUPAC Name: 2-amino-3-(1H-imidazol-5-yl)-2-methylpropanoic acid;dihydrochloride
• InChIKey: YWVHQKZLHBDZLG-UHFFFAOYSA-N
• INCHI: 1S/C7H11N3O2.2ClH/c1-7(8,6(11)12)2-5-3-9-4-10-5;;/h3-4H,2,8H2,1H3,(H,9,10)(H,11,12);2*1H
• Isomeric SMILES: CC(CC1=CN=CN1)(C(=O)O)N.Cl.Cl
• WGK Germany: 3
• PubChem CID: 44134823
• Molecular Weight: 242.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Histidine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Histidine and derivatives
• Alternative Parents: Alpha amino acids Imidazolyl carboxylic acids and derivatives Aralkylamines Heteroaromatic compounds Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Histidine or derivatives - Alpha-amino acid - Imidazolyl carboxylic acid derivative - Aralkylamine - Azole - Imidazole - Heteroaromatic compound - Amino acid - Carboxylic acid - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Primary amine - Primary aliphatic amine - Hydrochloride - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as histidine and derivatives. These are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water (50 mg/ml).
• Refractive Index: n20D~1.60 (Predicted)
• Melt Point(°C): partial melt at 154°C, foams at 220 -221°C (tautomer)
• Molecular Weight: 242.100 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 241.038 Da
• Monoisotopic Mass: 241.038 Da
• Topological Polar Surface Area: 92.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 185.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

XLogP3