Fosravuconazole - ≥99% , CAS No.351227-64-0

CAS: 351227-64-0 Cat. No.: F1353015 Molecular Weight: 547.5 PubChem CID: 9807507

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

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.

Action Type

INHIBITOR

Purity

≥99%

Product Properties

• ALogP: 2.4

Names and Identifiers

• Canonical Smiles: CC(C1=NC(=CS1)C2=CC=C(C=C2)C#N)C(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)OCOP(=O)(O)O
• IUPAC Name: [(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl dihydrogen phosphate
• InChIKey: SYTNEMZCCLUTNX-NPMXOYFQSA-N
• INCHI: 1S/C23H20F2N5O5PS/c1-15(22-29-21(10-37-22)17-4-2-16(9-26)3-5-17)23(11-30-13-27-12-28-30,34-14-35-36(31,32)33)19-7-6-18(24)8-20(19)25/h2-8,10,12-13,15H,11,14H2,1H3,(H2,31,32,33)/t15-,23+/m0/s1
• Isomeric SMILES: C[C@@H](C1=NC(=CS1)C2=CC=C(C=C2)C#N)[C@](CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)OCOP(=O)(O)O
• Alternate CAS: 351227-64-0
• PubChem CID: 9807507
• MeSH Entry Terms: BMS-379224
• Molecular Weight: 547.5

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: Benzonitriles Monoalkyl phosphates Fluorobenzenes 2,4-disubstituted thiazoles Aryl fluorides Triazoles Heteroaromatic compounds Nitriles Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpropane - Benzonitrile - 2,4-disubstituted 1,3-thiazole - Fluorobenzene - Halobenzene - Monoalkyl phosphate - Aryl fluoride - Aryl halide - Alkyl phosphate - Phosphoric acid ester - Organic phosphoric acid derivative - Azole - Heteroaromatic compound - 1,2,4-triazole - Thiazole - Azacycle - Organoheterocyclic compound - Carbonitrile - Nitrile - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organooxygen compound - Organofluoride - Organonitrogen compound - 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: amine

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

• Molecular Weight: 547.500 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 10
• Exact Mass: 547.089 Da
• Monoisotopic Mass: 547.089 Da
• Topological Polar Surface Area: 172.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 859.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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