[2-({5-[(dimethylamino)methyl]furan-2-yl}methanesulfinyl)ethyl][(E)-1-(methylamino)-2-nitroethenyl]amine

• ChemBase编号: 157522
• 分子式: C13H22N4O4S
• 平均质量: 330.40318
• 单一同位素质量: 330.1361762
• SMILES: CN/C(=C\[N+](=O)[O-])/NCCS(=O)Cc1ccc(o1)CN(C)C
• Canonical SMILES: CN/C(=C\[N+](=O)[O-])/NCCS(=O)Cc1ccc(o1)CN(C)C
• InChI: InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3
• InChIKey: SKHXRNHSZTXSLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-({5-[(dimethylamino)methyl]furan-2-yl}methanesulfinyl)ethyl][(E)-1-(methylamino)-2-nitroethenyl]amine; dimethyl({5-[(2-{[1-(methylamino)-2-nitroethenyl]amino}ethanesulfinyl)methyl]furan-2-yl}methyl)amine
• IUPAC传统名: [2-({5-[(dimethylamino)methyl]furan-2-yl}methanesulfinyl)ethyl][(E)-1-(methylamino)-2-nitroethenyl]amine; dimethyl({5-[(2-{[1-(methylamino)-2-nitroethenyl]amino}ethanesulfinyl)methyl]furan-2-yl}methyl)amine
• 别名: N-[2-[[[5-[(Dimethyamino)methyl]-2-furanyl]methyl]sulfinyl]ethyl]-N’-methyl-2-nitro-1,1-ethenediamine; Ranitidine S-Oxide; N-{2-{{{5-[(Dimethylamino)methyl]furan-2-yl}methyl}sulfinyl}ethyl}-N′-methyl-2-nitroethene-1,1-diamine; Ranitidine Related Compound C (USP); Ranitidine impurity C (PhEur); Ranitidine S-oxide

登记号

• CAS号: 73851-70-4
• MDL号: MFCD08063699
• Beilstein号: 8395257
• PubChem SID: 162251659
• PubChem CID: 3033889

理论计算性质

• Acid pKa: 16.62195
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.709222
• LogD (pH = 7.4): -1.1206142
• Log P: -0.8262174
• 摩尔折射率: 96.7455 cm^3
• 极化性: 32.918476 Å^3
• 极化表面积: 103.33 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 37-42/43
• 安全公开号: 22-36/37
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Danger
• GHS危险声明: H317-H334-H335
• GHS警示性声明: P261-P280-P342 + P311
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥95.0% (HPLC)
• 杂质: ≤10.0% related substances; ≤5.0% solvents; ≤5.0% water
• 有效期: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C13H22N4O4S

详细说明

Toronto Research Chemicals - R120015

A metabolite of Ranitidine (R120000).