5-tert-butyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxylic acid hydrochloride

• ChemBase编号: 19043
• 分子式: C14H22ClNO3
• 平均质量: 287.78238
• 单一同位素质量: 287.12882125
• SMILES: c1(cc(oc1C(C)(C)C)C(=O)O)CN1CCCC1.Cl
• Canonical SMILES: OC(=O)c1cc(c(o1)C(C)(C)C)CN1CCCC1.Cl
• InChI: InChI=1S/C14H21NO3.ClH/c1-14(2,3)12-10(8-11(18-12)13(16)17)9-15-6-4-5-7-15;/h8H,4-7,9H2,1-3H3,(H,16,17);1H
• InChIKey: NWJLZKXQKTZBIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxylic acid hydrochloride
• IUPAC传统名: 5-tert-butyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxylic acid hydrochloride
• 别名: 5-tert-Butyl-4-pyrrolidin-1-ylmethyl-furan-2-carboxylic acid hydrochloride

登记号

• MDL号: MFCD03997591
• PubChem SID: 160982350
• PubChem CID: 2942989

理论计算性质

• Acid pKa: 2.7327442
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22781852
• LogD (pH = 7.4): -0.24099219
• Log P: -0.2277857
• 摩尔折射率: 70.3322 cm^3
• 极化性: 26.827694 Å^3
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 4
• 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