2-(morpholin-4-ylmethyl)aniline sulfuric acid dihydrate

• ChemBase编号: 136400
• 分子式: C11H22N2O7S
• 平均质量: 326.36658
• 单一同位素质量: 326.11477205
• SMILES: c1ccc(c(c1)CN1CCOCC1)N.O.O.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.Nc1ccccc1CN1CCOCC1.O.O
• InChI: InChI=1S/C11H16N2O.H2O4S.2H2O/c12-11-4-2-1-3-10(11)9-13-5-7-14-8-6-13;1-5(2,3)4;;/h1-4H,5-9,12H2;(H2,1,2,3,4);2*1H2
• InChIKey: QRPUIPAXOKPKEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-ylmethyl)aniline sulfuric acid dihydrate
• IUPAC传统名: 2-(morpholin-4-ylmethyl)aniline sulfuric acid dihydrate
• 别名: 2-(Morpholin-4-ylmethyl)aniline sulfate dihydrate

登记号

• MDL号: MFCD11841272
• PubChem SID: 162230670
• PubChem CID: 45595316

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.69354606
• LogD (pH = 7.4): 0.70579034
• Log P: 0.86721617
• 摩尔折射率: 58.3756 cm^3
• 极化性: 22.166508 Å^3
• 极化表面积: 38.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C11H22N2O7S

详细说明

Sigma Aldrich - CBR00715

Other Notes
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