2-[3-(nitromethyl)oxetan-3-yl]acetic acid

• ChemBase编号: 136381
• 分子式: C6H9NO5
• 平均质量: 175.13936
• 单一同位素质量: 175.04807239
• SMILES: C1C(CO1)(CC(=O)O)C[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)CC1(COC1)CC(=O)O
• InChI: InChI=1S/C6H9NO5/c8-5(9)1-6(2-7(10)11)3-12-4-6/h1-4H2,(H,8,9)
• InChIKey: OGDWYTQZILRSCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(nitromethyl)oxetan-3-yl]acetic acid
• IUPAC传统名: [3-(nitromethyl)oxetan-3-yl]acetic acid
• 别名: [3-(Nitromethyl)-3-oxetanyl]acetic acid

登记号

• MDL号: MFCD14586425
• PubChem SID: 162230651
• PubChem CID: 55280861

理论计算性质

• Acid pKa: 3.5896986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6155195
• LogD (pH = 7.4): -5.184366
• Log P: -0.6336732
• 摩尔折射率: 37.0356 cm^3
• 极化性: 14.465113 Å^3
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C6H9NO5

详细说明

Sigma Aldrich - L500291

Other Notes
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