1,2-BENZENE-D4-DIAMINE CAS#: 291765-93-0; ChemWhat Code: 317630
Identification
| Product Name | 1,2-BENZENE-D4-DIAMINE |
| IUPAC Name | 3,4,5,6-tetradeuteriobenzene-1,2-diamine |
| Molecular Structure |  |
| CAS Registry Number | 291765-93-0 |
| EINECS Number | No data available |
| MDL Number | MFCD06658622 |
| Beilstein Registry Number | No data available |
| Synonyms | 1,2-phenylenediamine-3,4,5,6-2H4(D4)benzene-1,2-diamineo-Phenylendiamin-3,4,5,6-d4o-phenylenediamine-3,4,5,6-d43,4,5,6-[2]H4-o-phenylenediamine3,4,5,6-tetradeuterio-benzene-1,2-diamine |
| Molecular Formula | C6H4D4N2 |
| Molecular Weight | 112.166 |
| InChI | InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2/i1D,2D,3D,4D |
| InChI Key | GEYOCULIXLDCMW-RHQRLBAQSA-N |
| Canonical SMILES | [2H]C1=C(C(=C(C(=C1[2H])N)N)[2H])[2H] |
| Patent Information |
| No data available |
Physical Data
| Appearance | Brown solid |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C |
| 102 – 104 |
| 99 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts | 1H | dimethylsulfoxide-d6 | 400 |
| Chemical shifts | 2H | (methylsulfinyl)methane | 61 |
| Chemical shifts | 2D | dimethylsulfoxide |
| 1,2-BENZENE-D4-DIAMINE CAS#: 291765-93-0 NMR |  |
| Description (Mass Spectrometry) |
| Spectrum |
Route of Synthesis (ROS)
| Conditions | Yield |
| In N,N-dimethyl-formamide at 20℃; for 22h; Inert atmosphere; Experimental Procedure 1 Preparation of 2,3-dihydro(4,5,6,7-D4)-1 H-i ,3-benzodiazol-2-one: A 100 mL round- bottomed flask equipped with a stir bar and nitrogen in/outlet was charged with (D4)benzene-i,2-diamine (1 eq, 2 g, 17.83 mmol) and 30 ml of dry DMF then agitated under nitrogen to dissolve before charging i-(1H-imidazole-i-carbonyl)-1H-imidazole (1 eq, 2.89 g, 17.83 mmol) and stirring at RT for 22 h. The solvent was evaporated under vacuum to afford a yellow dense oil which was diluted in a minimal amount of dichloromethane (DCM) to crystallize. The desired solid was collected by vacuum filtration, washed with DCM and dried under vacuum to yield 2.09 g (15.13 mmol, 85%) of the desired product. | 85% |
Safety and Hazards
| Pictogram(s) |     |
| Signal | Danger |
| GHS Hazard Statements | H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation] H341 (100%): Suspected of causing genetic defects [Warning Germ cell mutagenicity] H351 (100%): Suspected of causing cancer [Warning Carcinogenicity] H371 (100%): May cause damage to organs [Warning Specific target organ toxicity, single exposure] H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] |
| Precautionary Statement Codes | P203, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P281, P301+P316, P302+P352, P304+P340, P305+P351+P338, P308+P316, P317, P318, P321, P330, P333+P313, P337+P317, P362+P364, P391, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | NONH for all modes of transport |
| Under the room temperature and away from light | |
| HS Code | 290621 |
| Storage | Store at 0~5 °C for long time, sealed and away from light. |
| Shelf Life | 2 years |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 112.111 |
| logP | 0.388 |
| HBA | 2 |
| HBD | 2 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 52.04 |
| Rotatable Bond (RotB) | 0 |
| Matching Veber Rules | 2 |
| Use Pattern |
| 1,2-BENZENE-D4-DIAMINE CAS#: 291765-93-0 commonly used for isotope labeling. |
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Approved Manufacturers | |
| Caming Pharmaceutical Ltd | http://www.caming.com/ |
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