bis(1-[(3-iodophenyl)methyl]guanidine); sulfuric acid

• ChemBase编号: 74340
• 分子式: C16H22I2N6O4S
• 平均质量: 648.25762
• 单一同位素质量: 647.95127021
• SMILES: OS(=O)(=O)O.NC(=N)NCc1cc(I)ccc1.NC(=N)NCc1cc(I)ccc1
• Canonical SMILES: OS(=O)(=O)O.NC(=N)NCc1cccc(c1)I.NC(=N)NCc1cccc(c1)I
• InChI: InChI=1S/2C8H10IN3.H2O4S/c2*9-7-3-1-2-6(4-7)5-12-8(10)11;1-5(2,3)4/h2*1-4H,5H2,(H4,10,11,12);(H2,1,2,3,4)
• InChIKey: XNACDNPGABUBFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis(1-[(3-iodophenyl)methyl]guanidine); sulfuric acid
• IUPAC传统名: bis(1-[(3-iodophenyl)methyl]guanidine); sulfuric acid
• 别名: 3-Iodobenzylguanidine hemisulphate [m-IBG]; m-Iodobenzylguanidine hemisulfate salt; MIBG; m-IODOBENZYLGUANIDINE

登记号

• CAS号: 80663-95-2
• MDL号: MFCD00151189
• PubChem SID: 162039259; 24278499
• PubChem CID: 11957572

理论计算性质

• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.7212071
• LogD (pH = 7.4): -0.7162314
• Log P: 1.694188
• 摩尔折射率: 68.6085 cm^3
• 极化性: 22.160864 Å^3
• 极化表面积: 61.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: -20°C
• 保存注意事项: Irritant
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC and TLC); 98%
• 杂质: <0.5% Free iodobenzylamine
• 线性分子式: C8H10IN3 · 1/2H2SO4

详细说明

MP Biomedicals - 02159949

Purity: 98%
Arginine specific mono-ADP-ribosyltransferase competitive inhibitor. Antitumor agent which prevents ADP-ribosylation-dependent signal transduction pathways.

Sigma Aldrich - I9890

Biochem/physiol Actions
Antitumor agent which inhibits ADP ribosylation.

参考文献

• Smets, L.A., et al., Biochim. Biophys. Acta, 1054: 49, (1990).
• Loesberg, C., et al., Biochim. Biophys. Acta, 1037: 92, (1990).
• Halldorsson, H., et al., FEBS Lett., 314: 322, (1992).