bis((methylsulfanyl)methanimidamide); sulfuric acid

• ChemBase编号: 78049
• 分子式: C4H14N4O4S3
• 平均质量: 278.37336
• 单一同位素质量: 278.01771795
• SMILES: S(=O)(=O)(O)O.S(C(=N)N)C.S(C(=N)N)C
• Canonical SMILES: OS(=O)(=O)O.CSC(=N)N.CSC(=N)N
• InChI: InChI=1S/2C2H6N2S.H2O4S/c2*1-5-2(3)4;1-5(2,3)4/h2*1H3,(H3,3,4);(H2,1,2,3,4)
• InChIKey: BZZXQZOBAUXLHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis((methylsulfanyl)methanimidamide); sulfuric acid
• IUPAC传统名: bis(methylsulfanylmethanimidamide); sulfuric acid
• 别名: S-甲基异硫脲硫酸盐; 2-甲基-2-硫代假脲 半硫酸盐; S-甲基-ITU; S-甲基异硫脲硫酸盐; S-甲基异硫脲 半硫酸盐; S-METHYLISOTHIOUREA SULFATE; S-Methylisothiourea sulfate; 2-Methyl-2-thiopseudourea sulfate; S-Methylisothiouronium sulfate; 2-Methyl-2-thiopseudourea hemisulfate; SMT; 2-Methyl-2-thiopseudourea hemisulfate salt; S-Methyl-ITU; S-Methylthiuronium sulfate; S-Methylisothiourea hemisulfate salt; Methyl carbamimidothioate hemisulphate; S-Methyl-2-isothiourea hemisulphate; bis((methylsulfanyl)methanimidamide); sulfuric acid

登记号

• CAS号: 867-44-7
• EC号: 212-759-7
• MDL号: MFCD00013055
• Beilstein号: 3917217; 3717365
• PubChem SID: 24897262; 24885362; 162042883
• PubChem CID: 13347

理论计算性质

• Acid pKa: -3.034349
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -2.0011563
• LogD (pH = 7.4): -1.9397736
• Log P: 0.4134605
• 摩尔折射率: 34.9793 cm^3
• 极化性: 9.368552 Å^3
• 极化表面积: 49.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: H2O: soluble0.1 g/mL, clear, colorless
• 熔点: 240-241 °C (dec.)(lit.); 242 - 244°C; ca 235°C dec.
• 密度: 1.28
• 疏水性(logP): 0.076

安全信息

• 保存注意事项: Hygroscopic; Irritant/Harmful
• RTECS编号: UM9200000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• 安全公开号: 36-60
• TSCA收录: 是
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H301; H302
• GHS警示性声明: P264-P270-P301+P310-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥98.0% (T); 95%; 98%; 98+%
• 级别: purum
• 线性分子式: HN=C(NH2)SCH3 · 1/2H2SO4

详细说明

MP Biomedicals - 05203501

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M84445

Biochem/physiol Actions
比 NMMA 更强效的诱导型一氧化氮合成酶 (iNOS) 抑制剂。
包装
100, 500 g in poly bottle

Sigma Aldrich - 67730

Biochem/physiol Actions
比 NMMA 更强效的诱导型一氧化氮合成酶 (iNOS) 抑制剂。
Other Notes
用于游离氨基的胍基化1,2

参考文献

• Precursor of various pyrimidines by condensation with ?-dicarbonyl and related intermediates. For use as a convenient source of methanethiol in the conversion of alkyl halides to methyl sulfides, see: Org. Synth. Coll., 2, 345 (1943).
• Reagent for the conversion of amines to guanidines: J. Am. Chem. Soc., 71, 2476 (1949).