Fmoc-isothiocyanate - CAS 199915-38-3
Catalog: |
BB015432 |
Product Name: |
Fmoc-isothiocyanate |
CAS: |
199915-38-3 |
Synonyms: |
Fmoc-NCS |
IUPAC Name: | 9H-fluoren-9-ylmethyl N-(sulfanylidenemethylidene)carbamate |
Description: | Fmoc-isothiocyanate (CAS# 199915-38-3) is used in biological studies for the preparation of aminothiazoline derivatives as tight-binding inhibitors of human protein O-acetylglucoaminidase. |
Molecular Weight: | 281.3 |
Molecular Formula: | C16H11NO2S |
Canonical SMILES: | C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N=C=S |
InChI: | 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 |
InChI Key: | DHMYULZVFHHEHE-UHFFFAOYSA-N |
Boiling Point: | 433.1 ℃ at 760 mmHg |
Melting Point: | 36-49 ℃ |
Purity: | ≥ 95 % (NMR) |
Density: | 1.26 g/cm3 |
Appearance: | Light yellow solid |
Storage: | Store at 2-8 ℃ |
MDL: | MFCD01861169 |
LogP: | 4.03830 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P332+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Danger |
Publication Number | Title | Priority Date |
WO-2021018857-A1 | 3,6-diamino-pyridazin-3-yl derivatives, pharmaceutical compositions containing them and their uses as pro-apoptotic agents | 20190729 |
EP-3623370-A1 | Novel trf1 modulators and analogues thereof | 20180913 |
WO-2020053373-A1 | Novel trf1 modulators and analogues thereof | 20180913 |
WO-2020005877-A1 | Heteroaryl compounds for treating huntington's disease | 20180627 |
AU-2019294482-A1 | Heteroaryl compounds for treating Huntington's disease | 20180627 |
Complexity: | 397 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 281.05104977 |
Formal Charge: | 0 |
Heavy Atom Count: | 20 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 281.05104977 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 70.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 5.1 |
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