1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethan-1-amine

• ChemBase编号: 144358
• 分子式: C10H13NO2
• 平均质量: 179.21572
• 单一同位素质量: 179.09462866
• SMILES: CC(C1COc2ccccc2O1)N
• Canonical SMILES: CC(C1COc2c(O1)cccc2)N
• InChI: InChI=1S/C10H13NO2/c1-7(11)10-6-12-8-4-2-3-5-9(8)13-10/h2-5,7,10H,6,11H2,1H3
• InChIKey: AANTWDPFFAREMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethan-1-amine
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethanamine
• 别名: 1-(2,3-Dihydro-1,4-benzodioxin-2-yl)ethanamine; 1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethanamine

登记号

• MDL号: MFCD00461758
• PubChem SID: 162238573
• PubChem CID: 17180

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7968528
• LogD (pH = 7.4): -0.696277
• Log P: 1.1657367
• 摩尔折射率: 49.0542 cm^3
• 极化性: 19.843248 Å^3
• 极化表面积: 44.48 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C10H13NO2

详细说明

Sigma Aldrich - CBR01103

Analysis Note
may contain up to 0.5 eq oxalate
Other Notes
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