Fmoc isothiocyanate - ≥98% , CAS No.199915-38-3

CAS: 199915-38-3 Cat. No.: F168337 Molecular Weight: 281.33 Beilstein Registry Number: 7930650 EC Number: 627-921-6

GRADE & PURITY ≥98%

Synonyms

DTXSID10400012 | MFCD01861169 | SCHEMBL248995 | 9H-fluorene-9-ylmethyloxycarbonylisothiocyanate | AKOS022177710 | 9-fluorenylmethoxycarbonylisothiocyanate | O-((9H-fluoren-9-yl)methyl) carbonisothiocyanatidate | J-012924 | 9-Fluorenylmethoxycarbonyl isoth

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Product application:

Fmoc isothiocyanate can be used:

As a starting material in the preparation of biologically relevant pharmacophores named N-aryl-N′-carboalkoxy guanidines.

In one of the intermediate steps for the synthesis of N-aryl-N-thiazolyl derivatives.

To synthesize cyclic isothiourea derivatives as potent neuropeptide Y (NPY) Y1 receptor antagonists.

To prepare 2-aminothiazoles, aminobenz-imidazole conjugated thiazoles, and thiazole derived cyclopeptides.

Specifications

Synonyms

DTXSID10400012 | MFCD01861169 | SCHEMBL248995 | 9H-fluorene-9-ylmethyloxycarbonylisothiocyanate | AKOS022177710 | 9-fluorenylmethoxycarbonylisothiocyanate | O-((9H-fluoren-9-yl)methyl) carbonisothiocyanatidate | J-012924 | 9-Fluorenylmethoxycarbonyl isoth

Specifications & Purity

≥98%

Storage

Store at -20°C, Argon charged

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

• Pubchem Sid: 488194723
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194723
• Canonical Smiles: C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N=C=S
• IUPAC Name: 9H-fluoren-9-ylmethyl N-(sulfanylidenemethylidene)carbamate
• InChIKey: DHMYULZVFHHEHE-UHFFFAOYSA-N
• INCHI: 1S/C16H11NO2S/c18-16(17-10-20)19-9-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15H,9H2
• Isomeric SMILES: C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N=C=S
• WGK Germany: 3
• Molecular Weight: 281.33
• Beilstein: 7930650
• Reaxy-Rn: 7930648
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7930648&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Fluorenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Fluorenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorenes
• Alternative Parents: Isothiocyanate acids Organic carbonic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organic oxides Imines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Fluorene - Isothiocyanate acid - Isothiocyanate - Carbonic acid derivative - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carbonyl group - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Imine - Organic nitrogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorenes. These are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.
• 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

Chemical and Physical Properties

• Solubility: soluble in ethanol
• Molecular Weight: 281.300 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 281.051 Da
• Monoisotopic Mass: 281.051 Da
• Topological Polar Surface Area: 70.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 397.000
• 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