[2-methyl-2-(methylsulfanyl)propylidene]amino N-(13C)methyl(13C)carbamate

• ChemBase编号: 143364
• 分子式: C7H14N2O2S
• 平均质量: 192.24856968
• 单一同位素质量: 192.08430837
• SMILES: CC(C)(/C=N/O[13C](=O)N[13CH3])SC
• Canonical SMILES: [13CH3]N[13C](=O)O/N=C/C(SC)(C)C
• InChI: InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)/i3+1,6+1
• InChIKey: QGLZXHRNAYXIBU-NUAFKTQMSA-N

名称和登记号

名称

• IUPAC标准名: [2-methyl-2-(methylsulfanyl)propylidene]amino N-(^1^3C)methyl(^1^3C)carbamate
• IUPAC传统名: [2-methyl-2-(methylsulfanyl)propylidene]amino N-(^1^3C)methyl(^1^3C)carbamate
• 别名: Aldicarb-(N-methyl-13C,d3 carbamoyl-13C)

登记号

• MDL号: MFCD17677362
• PubChem SID: 162237584
• PubChem CID: 71310939

理论计算性质

• Acid pKa: 14.33155
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2755873
• LogD (pH = 7.4): 1.2756453
• Log P: 1.2756461
• 摩尔折射率: 49.9523 cm^3
• 极化性: 19.350794 Å^3
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 质量偏移: M+5

安全信息

• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 剧毒(Highly toxic) (T+)
• 德国WGK号: 3
• 危险公开号: 24-26/28-50/53
• 安全公开号: 22-36/37-45-60-61
• GHS危险品标识: GHS06; GHS09
• GHS警示词: Danger
• GHS危险声明: H300 + H330-H311-H410
• GHS警示性声明: P260-P264-P273-P280-P284-P301 + P310
• 保存温度: -20°C

产品相关信息

• 纯度: 98% (CP)
• 同位素纯度: 98 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 195.19 by atom % calculation
• Empirical Formula (Hill Notation): 13C2C5D3H11N2O2S

详细说明

Sigma Aldrich - 733865

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.