1H,2H,3H-pyrido[3,4-b][1,4]oxazine-8-carbonitrile

• ChemBase编号: 51690
• 分子式: C8H7N3O
• 平均质量: 161.16068
• 单一同位素质量: 161.05891186
• SMILES: n1cc(c2c(c1)OCCN2)C#N
• Canonical SMILES: N#Cc1cncc2c1NCCO2
• InChI: InChI=1S/C8H7N3O/c9-3-6-4-10-5-7-8(6)11-1-2-12-7/h4-5,11H,1-2H2
• InChIKey: DVJWNFFEBFNWIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H,2H,3H-pyrido[3,4-b][1,4]oxazine-8-carbonitrile
• IUPAC传统名: 1H,2H,3H-pyrido[3,4-b][1,4]oxazine-8-carbonitrile
• 别名: 2,3-Dihydro-1H-pyrido[3,4-b][1,4]oxazine-8-carbonitrile; 2,3-Dihydro-1H-pyrido[3,4-b][1,4]oxazine-8-carbonitrile

登记号

• CAS号: 1228666-02-1
• MDL号: MFCD15530319
• PubChem SID: 162056453
• PubChem CID: 46318224

理论计算性质

• Acid pKa: 19.361885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3357145
• LogD (pH = 7.4): -0.24605523
• Log P: -0.2447485
• 摩尔折射率: 44.3107 cm^3
• 极化性: 16.054607 Å^3
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 0
• 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

• Empirical Formula (Hill Notation): C8H7N3O

详细说明

Sigma Aldrich - ADE001274

Other Notes
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