(4-N-(BENZHYDRYLOXYCARBONYL)CYTOSINE)-1-ACETIC ACID CAS#: 186046-78-6; ChemWhat Code: 1017173
Identification
| Product Name | (4-N-(BENZHYDRYLOXYCARBONYL)CYTOSINE)-1-ACETIC ACID |
| IUPAC Name | 2-[4-(benzhydryloxycarbonylamino)-2-oxopyrimidin-1-yl]acetic acid |
| Molecular Structure |  |
| CAS Registry Number | 186046-78-6 |
| EINECS Number | No data available |
| MDL Number | No data available |
| Beilstein Registry Number | No data available |
| Synonyms | [4-N-(benzhydryloxycarbonyl)cytosin-1-yl]acetic acid, 4-N-(diphenylmethoxycarbonyl)cytosine-1-acetic acid, 4-N-(benzhydryloxycarbonyl)cytosine-1-acetic acid, cytosine(Bhoc) acetic acid, 2-[4-N-(benzhydryloxycarbonyl)-cytosin-1-yl]-acetic acid, [4-N-(benzhydryloxycarbonyl)-cytosin-1-yl]-acetic acid |
| Molecular Formula | C20H17N3O5 |
| Molecular Weight | 379.366 |
| InChI | InChI=1S/C20H17N3O5/c24-17(25)13-23-12-11-16(21-19(23)26)22-20(27)28-18(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12,18H,13H2,(H,24,25)(H,21,22,26,27) |
| InChI Key | VPWKJWIKZUONJA-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C(C=C1)C(C2=CC=CC=C2)OC(=O)NC3=NC(=O)N(C=C3)CC(=O)O |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| US2003/225252 | PNA monomer and precursor | 2003 |
Physical Data
| Appearance | No data available |
| Density | 1.33 ± 0.1 g / cm3 (Predicted) |
| Acidity coefficient (pKa) | 2.95 ± 0.10 (Predicted) |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Density, g·cm-3 | Reference Temperature, °C | Measurement Temperature, °C |
| 1.33 ± 0.1 g / cm3 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts | 1H | dimethylsulfoxide-d6 | 25 | 400 |
| Chemical shifts | 13C | dimethylsulfoxide-d6 | 25 | 100 |
| 1H | dimethylsulfoxide-d6 | 25 | 400 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) |
| Bands | neat (no solvent) |
Route of Synthesis (ROS)
| Conditions | Yield |
| With lithium hydroxide; water In methanol; ethanol; acetonitrile at 0℃; | 93% |
| With lithium hydroxide In water for 0.166667h; Inert atmosphere; |
Safety and Hazards
| Pictogram(s) | No data available |
| Signal | No data available |
| GHS Hazard Statements | No data available [Warning Hazardous to the aquatic environment, long-term hazard] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | No data available (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | No data available |
| Under the room temperature and away from light | |
| HS Code | 294200 |
| Storage | Under the room temperature and away from light |
| Shelf Life | 1 year |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 379.372 |
| logP | 2.1 |
| HBA | 8 |
| HBD | 2 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 108.3 |
| Rotatable Bond (RotB) | 8 |
| Matching Veber Rules | 2 |
| Use Pattern |
| (4-N-(BENZHYDRYLOXYCARBONYL)CYTOSINE)-1-ACETIC ACID CAS#: 186046-78-6 is also used as amino acid. |
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