Amorolfine Hydrochloride - ≥98%(HPLC) , CAS No.78613-38-4

CAS: 78613-38-4 Cat. No.: A129973 Molecular Weight: 353.97 EC Number: 689-236-9

GRADE & PURITY ≥98%(HPLC)

Synonyms

(2R,6S)-2,6-dimethyl-4-{2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl}morpholine hydrochloride | MFCD00903738 | (2R,6S)-2,6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]morpholine;hydrochloride | AMOROLFINE HYDROCHLORIDE [WHO-DD] | Amorol

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

A broad-based antifungal agent which blocks ergosterol biosynthesis.

Specifications

Synonyms

(2R, 6S)-2, 6-dimethyl-4-{2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl}morpholine hydrochloride | MFCD00903738 | (2R, 6S)-2, 6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]morpholine;hydrochloride | AMOROLFINE HYDROCHLORIDE [WHO-DD] | Amorol

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Amorolfine is a broad-based antifungal agent with fungicidal effects against most fungi, dermatophytes and yeasts. Amorolfine blocks ergosterol biosynthesis by interfering with delta 14 reduction and the delta 7-8 isomerisation.Broad spectrum antifungal a

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Action Type

INHIBITOR

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488183380
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183380
• Canonical Smiles: CCC(C)(C)C1=CC=C(C=C1)CC(C)CN2CC(OC(C2)C)C.Cl
• IUPAC Name: (2R,6S)-2,6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]morpholine;hydrochloride
• InChIKey: XZKWIPVTHGWDCF-KUZYQSSXSA-N
• INCHI: 1S/C21H35NO.ClH/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22;/h8-11,16-18H,7,12-15H2,1-6H3;1H/t16?,17-,18+
• Isomeric SMILES: CCC(C)(C)C1=CC=C(C=C1)CC(C)CN2C[C@H](O[C@H](C2)C)C.Cl
• WGK Germany: 3
• Alternate CAS: 106614-68-0
• Molecular Weight: 353.97
• Reaxy-Rn: 10605860
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10605860&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylpropanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Aralkylamines Morpholines Trialkylamines Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpropane - Aralkylamine - Morpholine - Oxazinane - Tertiary amine - Tertiary aliphatic amine - Dialkyl ether - Ether - Oxacycle - Organoheterocyclic compound - Azacycle - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Amine - Organic nitrogen compound - Hydrochloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• External Descriptors: hydrochloride - morpholine antifungal drug

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(Human)

HEK293 (82097 Activities)

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Associated Targets(non-human)

Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO (≥5 mg/ml,warmed), water (9l mg/ml), and ethanol (71 mg/ml).
• Sensitivity: Hygroscopic
• Melt Point(°C): 204-208°C
• Molecular Weight: 354.000 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 353.249 Da
• Monoisotopic Mass: 353.249 Da
• Topological Polar Surface Area: 12.500 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 336.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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: 2

XLogP3