識別子と物理属性
| CAS No. | 4455-52-1 |
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| 分子式 | C6H14N4O2 |
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| 平均分子量 | 174.2 g/mol |
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| 単同位体質量 | 174.1116757 g/mol |
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| SMILES | NC(N)=NCCC[C@H](N)C(=O)O |
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| InChIKey | ODKSFYDXXFIFQN-BYPYZUCNSA-N |
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| PubChem CID | 6322 |
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| ChEMBL | CHEMBL1485 |
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| ChEBI | CHEBI:16467 |
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| EC No. | 200-811-1 |
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化学・物理的性質
| XLogP | -4.2 |
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| 極性表面積 | 128 |
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| 水素結合供与体数 | 4 |
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| 水素結合受容体数 | 4 |
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| 回転可能結合数 | 5 |
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| 重原子数 | 12 |
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| 形式電荷 | 0 |
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| 複雑度 | 176 |
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| pH | Strongly alkaline |
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| LogP(分配係数) | -4.2log Kow = -4.20 |
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| Color/Form | Prisms containing 2 mol H2O from wateranhydrous monoclinic plates from 66% alcohol |
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| 溶解度 | 182000Insoluble in ethyl etherslightly soluble in ethanolIn water, 1.82X10+5 mg/l @ 25 °C182 mg/mL at 25 °CSoluble in waterInsoluble in etherSlightly soluble (in ethanol) |
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| 融点 | 244244 °C222 °C |
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| Optical Rotation | Specific optical rotation: +26.9 deg @ 20 °C/C (c= 1.65 in 6.0 N hydrochloric acid) |
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| Physical Description | Solid[Merck Index] White powder[Sigma-Aldrich MSDS]White crystals or crystalline powderodourless |
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| Ionization Efficiency | Positive3.032.7Agilent XCTElectrospray ionizationformic acid (5.3nM) |
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| Dissociation Constants | 2.24 (at 0 °C)pK1= 2.18pK2= 9.09pK3= 13.2pKa = 2.24 |
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| Collision Cross Section | 136.6 Ų [M+H]+ [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]148.6 Ų [M+Na]+ [CCS Type: DT136.4 Ų [M-H]- [CCS Type: DT137.63 Ų [M+Na]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]141.2 Ų [M+K]+ [CCS Type: TW135.01 Ų [M+H]+ [CCS Type: TW147.8 Ų [M+Na]+ [CCS Type: DTMethod: stepped-field]132.24 Ų [M-H]- [CCS Type: DT136.4 Ų [M+H]+ [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]138.03 Ų [M-H]- [CCS Type: DT136.84 Ų [M+H]+ [CCS Type: DT133 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine] |
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| Other Experimental Properties | Contains 2 mol wateranhydrous from 66% alcoholaq soln absorb carbon dioxide from air. The saturated aq soln contains 15% (w/w) at 21 °C.Becomes anhydrous @ 105 °Cbrowns @ 230 °Cdecomp @ 244 °C /Dihydrate/ |
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安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 86.1% (1565 of 1818) of all reports.WarningH319 (13.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)Aggregated GHS information provided per 1818 reports by companies from 13 notifications to the ECHA C&L Inventory.Reported as not meeting GHS hazard criteria per 1565 of 1818 reports by companies.There are 11 notifications provided by 253 of 1818 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
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| 規制情報 | Chemical: L-ArginineRegulation (EC) No 1831/2003 (amended)Status: Active Update: 28-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/13725Arginine: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.L-Arginine: Does not have an individual approval but may be used under an appropriate group standard |
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| その他の安全情報 | IMAP assessments - L-Arginine: Environment tier I assessmentEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health |
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| 有害性の概要 | Safe when used as a flavoring agent in food[JECFA] May cause irritation[Sigma-Aldrich MSDS] |
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| FDA 要件 | L-Arginine is a food additive permitted for direct addition to food for human consumption, as long as 1) the quantity of the substance added to food does not exceed the amount reasonably required to accomplish its intended physical, nutritive, or other technical effect in food, and 2) any substance intended for use in or on food is of appropriate food grade and is prepared and handled as a food ingredient. |
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| Hazard Classes and Categories | Eye Irrit. 2 (13.3%) |
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