Fosfluconazole - ≥99% , CAS No.194798-83-9

CAS: 194798-83-9 Cat. No.: F413468 분자식: C₁₃H₁₃F₂N₆O₄P 분자량: 386.25 EC 번호: 112-751-2

GRADE & PURITY ≥99%

Synonyms

Q-102142 | UK 292663 | 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)-1-((1H-1,2,4-triazol-1-yl)methyl)ethyl dihydrogen phosphate | D01429 | HY-100666 | CAS-194798-83-9 | Fosfluconazole | Fosfluconazole [INN] | CHEBI:31634 | DTXCID6028527 | BCP26648 | F

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Information

Fosfluconazole Fosfluconazole is a water-soluble phosphate prodrug of fluconazole, which is a triazole antifungal drug used in the treatment and prevention of superficial and systemic fungal infections.

Specifications

동의어

Q-102142 | UK 292663 | 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)-1-((1H-1,2,4-triazol-1-yl)methyl)ethyl dihydrogen phosphate | D01429 | HY-100666 | CAS-194798-83-9 | Fosfluconazole | Fosfluconazole [INN] | CHEBI:31634 | DTXCID6028527 | BCP26648 | F

사양 및 순도

≥99%

생화학 및 생리적 메커니즘

Fosfluconazole is a water-soluble phosphate prodrug of fluconazole, which is a triazole antifungal drug used in the treatment and prevention of superficial and systemic fungal infections.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥99%

제품 특성

ALogP

0.678

hba_count

5

회전 가능한 결합

7

이름과 식별자

Pubchem Sid

504757862

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504757862

정식 스마일

C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)OP(=O)(O)O

IUPAC Name

[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate

InChIKey

GHJWNRRCRIGGIO-UHFFFAOYSA-N

INCHI

1S/C13H13F2N6O4P/c14-10-1-2-11(12(15)3-10)13(25-26(22,23)24,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9H,4-5H2,(H2,22,23,24)

이성체 SMILES

C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)OP(=O)(O)O

분자량

386.25

Reaxy-Rn

9797304

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9797304&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Monoalkyl phosphates Aryl fluorides Triazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Fluorobenzene - Monoalkyl phosphate - Aryl fluoride - Aryl halide - Organic phosphoric acid derivative - Phosphoric acid ester - Alkyl phosphate - Azole - 1,2,4-triazole - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organic oxide - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
• External Descriptors: triazole antifungal drug - conazole antifungal drug - triazoles

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Solubility (25°C) In vitro DMSO: 19 mg/mL (49.19 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO(mg/mL) 최대 용해도: 19
• DMSO(mM) 최대 용해도: 49.1909385113269
• 물(mg/mL) 최대 용해도: ＜1
• 분자량: 386.250 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 7
• Exact Mass: 386.07 Da
• Monoisotopic Mass: 386.07 Da
• Topological Polar Surface Area: 128.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 511.000
• 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: 1