2-amino-6-iodo-1,8-naphthyridine-3-carbonitrile

• ChemBase编号: 16212
• 分子式: C9H5IN4
• 平均质量: 296.06727
• 单一同位素质量: 295.95589418
• SMILES: c1(cnc2c(c1)cc(c(n2)N)C#N)I
• Canonical SMILES: N#Cc1cc2cc(I)cnc2nc1N
• InChI: InChI=1S/C9H5IN4/c10-7-2-5-1-6(3-11)8(12)14-9(5)13-4-7/h1-2,4H,(H2,12,13,14)
• InChIKey: VNWMKVSGRFOLRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-iodo-1,8-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-iodo-1,8-naphthyridine-3-carbonitrile
• 别名: 2-Amino-6-iodo-[1,8]naphthyridine-3-carbonitrile; 2-amino-6-iodo-1,8-naphthyridine-3-carbonitrile; 2-Amino-6-iodo-[1,8]naphthyridine-3-carbonitrile

登记号

• CAS号: 578007-69-9
• MDL号: MFCD06659020
• PubChem SID: 160979519
• PubChem CID: 17750178

理论计算性质

• Acid pKa: 18.598166
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7888048
• LogD (pH = 7.4): 1.7888049
• Log P: 1.7888049
• 摩尔折射率: 63.4932 cm^3
• 极化性: 23.522562 Å^3
• 极化表面积: 75.59 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: >300 °C; 250°C(dec)

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%; 97%; 98%
• Empirical Formula (Hill Notation): C9H5IN4

详细说明

Sigma Aldrich - ADE000836

Other Notes
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