methyl 2-{[(benzyloxy)carbonyl]amino}-2-(oxetan-3-yl)acetate

• ChemBase编号: 136386
• 分子式: C14H17NO5
• 平均质量: 279.28848
• 单一同位素质量: 279.11067265
• SMILES: COC(=O)C(C1COC1)NC(=O)OCc1ccccc1
• Canonical SMILES: COC(=O)C(C1COC1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C14H17NO5/c1-18-13(16)12(11-8-19-9-11)15-14(17)20-7-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H,15,17)
• InChIKey: CPWNUOJLLPXDNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(benzyloxy)carbonyl]amino}-2-(oxetan-3-yl)acetate
• IUPAC传统名: methyl 2-{[(benzyloxy)carbonyl]amino}-2-(oxetan-3-yl)acetate
• 别名: Methyl {[(benzyloxy)carbonyl]amino}(3-oxetanyl)acetate

登记号

• MDL号: MFCD14586431
• PubChem SID: 162230656
• PubChem CID: 59372526

理论计算性质

• Acid pKa: 13.147042
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.208271
• LogD (pH = 7.4): 1.2082703
• Log P: 1.208271
• 摩尔折射率: 69.8297 cm^3
• 极化性: 27.75229 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H319
• GHS警示性声明: P305 + P351 + P338

产品相关信息

• Empirical Formula (Hill Notation): C14H17NO5

详细说明

Sigma Aldrich - L500356

Other Notes
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