3-formyl-1H-indole-5-carbonitrile

• ChemBase编号: 66302
• 分子式: C10H6N2O
• 平均质量: 170.16744
• 单一同位素质量: 170.04801282
• SMILES: [nH]1cc(c2cc(ccc12)C#N)C=O
• Canonical SMILES: O=Cc1c[nH]c2c1cc(C#N)cc2
• InChI: InChI=1S/C10H6N2O/c11-4-7-1-2-10-9(3-7)8(6-13)5-12-10/h1-3,5-6,12H
• InChIKey: NVBCFOQYDFKXJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-formyl-1H-indole-5-carbonitrile
• IUPAC传统名: 3-formyl-1H-indole-5-carbonitrile
• 别名: 3-甲酰-5-氰基-1H-吲哚; 5-氰基吲哚-3-甲醛; 3-formyl-1H-indole-5-carbonitrile; 5-Cyanoindole-3-carboxyaldehyde; 5-Cyano-1H-indole-3-carboxaldehyde 98%; 5-Cyanoindole-3-carboxaldehyde; 3-Formyl-5-cyano-1H-indole; 3-Formyl-1H-indole-5-carbonitrile

登记号

• CAS号: 17380-18-6
• MDL号: MFCD01719101
• PubChem SID: 162032040
• PubChem CID: 28504

理论计算性质

• Acid pKa: 13.235175
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6406063
• LogD (pH = 7.4): 1.6406057
• Log P: 1.6406063
• 摩尔折射率: 49.4501 cm^3
• 极化性: 19.275892 Å^3
• 极化表面积: 56.65 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: 239 - 241°C; 248-253 °C
• 疏水性(logP): 1.583

安全信息

• 保存注意事项: IRRITANT; Irritant
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22-36/37/38-43
• 安全公开号: 26-36/37
• TSCA收录: false
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H312-H315-H317-H319-H332-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

• 纯度: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C10H6N2O

详细说明

Sigma Aldrich - 701327

包装
1, 5 g in glass bottle
Application

• Reactant for synthesis of tryptophan dioxygenase inhibitors as potential anticancer immunomodulators1
• Reactant for enantioselective preparation of antifungal agents2
• Reactant for synthesis of indole- and 7-azaindole-1,3-dicarboxamide hydroxyethylamine inhibitors of BACE-13
• Reactant for preparation of indolyl alkenes from microwave-enhanced Knoevenagel condensation as antibacterial agents4
• Reactant for preparation of indolecarboxamide derivatives as antitumor agents5
• Reactant for synthesis of a selective serotonin reuptake inhibitor6