[3-(morpholin-4-ylmethyl)phenyl]boronic acid hydrochloride

• ChemBase编号: 55556
• 分子式: C11H17BClNO3
• 平均质量: 257.52158
• 单一同位素质量: 257.09900149
• SMILES: B(c1cc(CN2CCOCC2)ccc1)(O)O.Cl
• Canonical SMILES: OB(c1cccc(c1)CN1CCOCC1)O.Cl
• InChI: InChI=1S/C11H16BNO3.ClH/c14-12(15)11-3-1-2-10(8-11)9-13-4-6-16-7-5-13;/h1-3,8,14-15H,4-7,9H2;1H
• InChIKey: BQBAFGZIEFNJFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(morpholin-4-ylmethyl)phenyl]boronic acid hydrochloride; {3-[(morpholin-4-yl)methyl]phenyl}boronic acid hydrochloride
• IUPAC传统名: 3-(morpholin-4-ylmethyl)phenylboronic acid hydrochloride
• 别名: [3-(Morpholin-4-ylmethyl)phenyl]boronic acid hydrochloride; 3-(morpholinomethyl)phenylboronic acid hydrochloride

登记号

• CAS号: NONE; 397843-58-2
• MDL号: MFCD10698498
• PubChem SID: 162060319
• PubChem CID: 56773620

理论计算性质

• Acid pKa: 8.732917
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.37113124
• LogD (pH = 7.4): 1.1352592
• Log P: 1.1841
• 摩尔折射率: 58.2207 cm^3
• 极化性: 24.225515 Å^3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 98%