2-(4-bromothiophen-2-yl)-2-[(oxolan-2-ylmethyl)amino]acetic acid hydrochloride

• ChemBase编号: 284863
• 分子式: C11H15BrClNO3S
• 平均质量: 356.6637
• 单一同位素质量: 354.96445403
• SMILES: c1(C(NCC2OCCC2)C(=O)O)cc(cs1)Br.Cl
• Canonical SMILES: OC(=O)C(c1scc(c1)Br)NCC1CCCO1.Cl
• InChI: InChI=1S/C11H14BrNO3S.ClH/c12-7-4-9(17-6-7)10(11(14)15)13-5-8-2-1-3-16-8;/h4,6,8,10,13H,1-3,5H2,(H,14,15);1H
• InChIKey: YMWQTDWBOGCSSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-bromothiophen-2-yl)-2-[(oxolan-2-ylmethyl)amino]acetic acid hydrochloride
• IUPAC传统名: (4-bromothiophen-2-yl)[(oxolan-2-ylmethyl)amino]acetic acid hydrochloride
• 别名: 2-(4-bromothiophen-2-yl)-2-[(oxolan-2-ylmethyl)amino]acetic acid hydrochloride

登记号

• MDL号: MFCD20731161
• PubChem SID: 180670394
• PubChem CID: 56798522

理论计算性质

• Acid pKa: 1.1823115
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.14920492
• LogD (pH = 7.4): -0.16411468
• Log P: -0.1491096
• 摩尔折射率: 67.9033 cm^3
• 极化性: 26.878922 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.367

产品相关信息

• 纯度: 95%