Hexaminolevulinate hydrochloride - ≥98% , CAS No.140898-91-5

CAS: 140898-91-5 Cat. No.: H167202 Molecular Weight: 251.75 EC Number: 646-411-4

GRADE & PURITY ≥98%

Synonyms

P-1206 | Pentanoic acid, 5-amino-4-oxo-, hexyl ester, hydrochloride | 5-Aminolevulinic acid hexyl ester hydrochlorideHexyl 5-aminolevulinate hydrochloride | Hexaminolevulinate hydrochloride (USAN) | 5-Aminolevulinic acid hexyl ester hydrochloride | HEXAMI

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Hexaminolevulinate hydrochloride is a fluorescent agent, has approved for cystoscopic detection of papillary bladder cancer.

Specifications

Synonyms

P-1206 | Pentanoic acid, 5-amino-4-oxo-, hexyl ester, hydrochloride | 5-Aminolevulinic acid hexyl ester hydrochlorideHexyl 5-aminolevulinate hydrochloride | Hexaminolevulinate hydrochloride (USAN) | 5-Aminolevulinic acid hexyl ester hydrochloride | HEXAMI

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Hexaminolevulinate (HAL) hydrochloride is a hexyl ester of 5-Aminolevulinic acid (ALA), a precursor to porphyrins including the photosensitizer protoporphyrin IX (PPIX). Hexaminolevulinate is more lipophilic than ALA, and is 50–100 times more efficient th

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: CCCCCCOC(=O)CCC(=O)CN.Cl
• IUPAC Name: hexyl 5-amino-4-oxopentanoate;hydrochloride
• InChIKey: LZYXPFZBAZTOCH-UHFFFAOYSA-N
• INCHI: 1S/C11H21NO3.ClH/c1-2-3-4-5-8-15-11(14)7-6-10(13)9-12;/h2-9,12H2,1H3;1H
• Isomeric SMILES: CCCCCCOC(=O)CCC(=O)CN.Cl
• Molecular Weight: 251.75
• Reaxy-Rn: 8728662
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8728662&ln=

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 Delta amino acids 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
• Direct Parent: Delta amino acids and derivatives
• Alternative Parents: Gamma-keto acids and derivatives Fatty acid esters Alpha-amino ketones Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Delta amino acid or derivatives - Gamma-keto acid - Fatty acid ester - Keto acid - Fatty acyl - Alpha-aminoketone - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Amine - Hydrochloride - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as delta amino acids and derivatives. These are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom.
• 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

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: H2O: 20 mg/mL, clear;DMSO : ≥ 41 mg/mL (162.86 mM)
• Sensitivity: Moisture sensitive
• Molecular Weight: 251.750 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 10
• Exact Mass: 251.129 Da
• Monoisotopic Mass: 251.129 Da
• Topological Polar Surface Area: 69.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 192.000
• 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: 2

XLogP3

References

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