3-aminopyridine-4-carbaldehyde

• ChemBase编号: 23701
• 分子式: C6H6N2O
• 平均质量: 122.12464
• 单一同位素质量: 122.04801282
• SMILES: c1(cnccc1C=O)N
• Canonical SMILES: O=Cc1ccncc1N
• InChI: InChI=1S/C6H6N2O/c7-6-3-8-2-1-5(6)4-9/h1-4H,7H2
• InChIKey: NDEGFXFYOKVWAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-aminopyridine-4-carbaldehyde
• IUPAC传统名: 3-aminopyridine-4-carbaldehyde
• 别名: 3-氨基吡啶-4-羧醛; 3-Amino-pyridine-4-carbaldehyde; 3-Aminopyridine-4-carboxaldehyde; 3-Amino-4-formylpyridine; 3-Aminoisonicotinaldehyde 97%; 3-Aminopyridine-4-carboxaldehyde; 3-Amino-4-pyridinecarboxaldehyde; 3-Aminoisonicotinaldehyde; 3-Aminopyridine-4-carboxaldehyde; 3-Amino-pyridine-4-carbaldehyde; 3-Aminoisonicotinaldehyde

登记号

• CAS号: 55279-29-3
• MDL号: MFCD06410684
• PubChem SID: 160987008
• PubChem CID: 2763001

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2849341
• LogD (pH = 7.4): 0.2890964
• Log P: 0.2891498
• 摩尔折射率: 35.1855 cm^3
• 极化性: 12.475106 Å^3
• 极化表面积: 55.98 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: ca 92°C

安全信息

• 保存注意事项: Air Sensitive; Harmful/Irritant/Air Sensitive/Keep Cold/Store under Argon; IRRITANT
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C6H6N2O

详细说明

Sigma Aldrich - ADE000254

Other Notes
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Legal Information
Product of Adesis

Toronto Research Chemicals - A628965

Used in the preparation of hydroxyquinolin-2(1H)-ones and derivatives thereof for treating cognitive-related disorders and neuropathic pain disorders.

参考文献

• Vanoni, M., et al.: Biochemistry, 36, 5624 (1997)
• Kawazoe, T., et al.: Chem. Rec., 7, 305 (1997)
• Ferraris, D., et al.: J. Med. Chem., 51, 3357 (1997)