(9H-Fluoren-9-yl)methyl 2-oxoethylcarbamate CAS#: 156939-62-7; 凯望编码 (ChemWhat Code): 446414
Identification
| 英文名 | (9H-Fluoren-9-yl)methyl 2-oxoethylcarbamate |
| IUPAC Name | 9H-fluoren-9-ylmethyl N-(2-oxoethyl)carbamate |
| 分子结构 |  |
| CAS编号 | 156939-62-7 |
| EINECS Number | No data available |
| MDL Number | MFCD11519176 |
| Beilstein Registry Number | No data available |
| 别名 | (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 |
| 分子式 | C17H15NO3 |
| 分子量 | 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 | |
| 分子量 | 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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认证生产商 | |
| Apnoke Scientific Ltd | http://www.apnoke.com/ |
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