2-methyl-6H,7H-[1,3]oxazolo[5,4-d]pyrimidin-7-one

• ChemBase编号: 143871
• 分子式: C6H5N3O2
• 平均质量: 151.1228
• 单一同位素质量: 151.03817642
• SMILES: Cc1nc2c(=O)[nH]cnc2o1
• Canonical SMILES: Cc1oc2c(n1)c(=O)[nH]cn2
• InChI: InChI=1S/C6H5N3O2/c1-3-9-4-5(10)7-2-8-6(4)11-3/h2H,1H3,(H,7,8,10)
• InChIKey: VHNKDSNYFRHJMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6H,7H-[1,3]oxazolo[5,4-d]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6H-[1,3]oxazolo[5,4-d]pyrimidin-7-one
• 别名: 2-Methyl[1,3]oxazolo[5,4-d]pyrimidin-7(6H)-one; 2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7(6H)-one

登记号

• CAS号: 27433-55-2
• MDL号: MFCD20502594; MFCD08694545
• PubChem SID: 162238088
• PubChem CID: 281136

理论计算性质

• Acid pKa: 8.570972
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7354874
• LogD (pH = 7.4): -0.76018304
• Log P: -0.73516077
• 摩尔折射率: 36.9308 cm^3
• 极化性: 12.916182 Å^3
• 极化表面积: 67.49 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C6H5N3O2

详细说明

Sigma Aldrich - CBR00396

Other Notes
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