5-bromo-N,N-dimethyl-3-nitropyridin-2-amine

• ChemBase编号: 29720
• 分子式: C7H8BrN3O2
• 平均质量: 246.06132
• 单一同位素质量: 244.97998851
• SMILES: c1(cnc(c(c1)[N+](=O)[O-])N(C)C)Br
• Canonical SMILES: CN(c1ncc(cc1[N+](=O)[O-])Br)C
• InChI: InChI=1S/C7H8BrN3O2/c1-10(2)7-6(11(12)13)3-5(8)4-9-7/h3-4H,1-2H3
• InChIKey: SZNVATVPNHSUOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-bromo-N,N-dimethyl-3-nitropyridin-2-amine
• IUPAC传统名: 5-bromo-N,N-dimethyl-3-nitropyridin-2-amine
• 别名: 5-Bromo-N,N-dimethyl-3-nitropyridin-2-amine; 5-Bromo-N,N-dimethyl-3-nitropyridin-2-amine

登记号

• CAS号: 1040682-46-9
• MDL号: MFCD10574977
• PubChem SID: 160993027
• PubChem CID: 26076346

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.16681
• LogD (pH = 7.4): 2.1668115
• Log P: 2.1668117
• 摩尔折射率: 52.5865 cm^3
• 极化性: 19.174202 Å^3
• 极化表面积: 59.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C7H8BrN3O2

详细说明

Sigma Aldrich - ADE000428

Other Notes
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