(9H-Fluoren-9-yl)methyl 2-oxoethylcarbamate CAS#: 156939-62-7; ChemWhat Code: 446414
Identification
Product Name | (9H-Fluoren-9-yl)methyl 2-oxoethylcarbamate |
IUPAC Name | 9H-fluoren-9-ylmethyl N-(2-oxoethyl)carbamate |
Molecular Structure | |
CAS Registry Number | 156939-62-7 |
EINECS Number | No data available |
MDL Number | MFCD11519176 |
Beilstein Registry Number | No data available |
Synonyms | (9H-fluoren-9-yl)methyl(2-oxoethyl)carbamate2-(N-(9-fluorenylmethoxycarbonyl)amino)acetaldehydeN-(9-fluorenylmethoxycarbonyl)-2-aminoacetaldehydeN-(9-fluorenylmethoxycarbonyl)aminoacetaldehydeN-fluoren-9-ylmethoxycarbonylaminoacetaldehyde(9H-fluoren-9-yl)methyl (2-oxoethyl)carbamate9H-fluoren-9-ylmethyl N-(2-oxoethyl)carbamate |
Molecular Formula | C17H15NO3 |
Molecular Weight | 281.306 |
InChI | InChI=1S/C17H15NO3/c19-10-9-18-17(20)21-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,10,16H,9,11H2,(H,18,20) |
InChI Key | DBTMQODRSDEGRZ-UHFFFAOYSA-N |
Canonical SMILES | C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NCC=O |
Patent Information |
No data available |
Physical Data
Appearance | White or off-white powder |
Solubility | No data available |
Flash Point | No data available |
Refractive index | No data available |
Sensitivity | No data available |
Melting Point, °C |
141 – 143 |
118 – 120 |
124 – 126 |
Spectra
Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
Chemical shifts | 1H | chloroform-d1 | 400 |
Chemical shifts | 13C | CDCl3 | 300 |
Chemical shifts, Spectrum | 1H | chloroform-d1 | 300 |
Chemical shifts, Spectrum | 13C | chloroform-d1 | 75 |
(9H-Fluoren-9-yl)methyl 2-oxoethylcarbamate CAS#: 156939-62-7 NMR |
Description (Mass Spectrometry) |
HRMS (High resolution mass spectrometry), ESI (Electrospray ionisation), Spectrum |
ESI (Electrospray ionisation), Spectrum |
Route of Synthesis (ROS)
Conditions | Yield |
With lithium aluminium tetrahydride In tetrahydrofuran at 0℃; for 0.333333h; | 89% |
With lithium aluminium tetrahydride In tetrahydrofuran; N,N-dimethyl-formamide | 85% |
With lithium aluminium tetrahydride In diethyl ether | 72% |
Safety and Hazards
Pictogram(s) | |
Signal | Danger |
GHS Hazard Statements | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] Information may vary between notifications depending on impurities, additives, and other factors. |
Precautionary Statement Codes | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
SDS Download | English Version |
Other Data
Transportation | NONH for all modes of transport |
Under the room temperature and away from light | |
HS Code | No data available |
Storage | Store below 8°C for long time, in container tightly sealed; Protect from light and moisture. |
Shelf Life | 1 year |
Market Price | USD 18/g |
Druglikeness | |
Lipinski rules component | |
Molecular Weight | 281.311 |
logP | 2.953 |
HBA | 4 |
HBD | 1 |
Matching Lipinski Rules | 4 |
Veber rules component | |
Polar Surface Area (PSA) | 55.4 |
Rotatable Bond (RotB) | 6 |
Matching Veber Rules | 2 |
Use Pattern |
(9H-Fluoren-9-yl)methyl 2-oxoethylcarbamate CAS#: 156939-62-7 often used as an amino acid. |
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