2-{[1-(hydroxymethyl)cyclopentyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 241402
• 分子式: C15H17NO3
• 平均质量: 259.30038
• 单一同位素质量: 259.12084341
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC1(CO)CCCC1
• Canonical SMILES: OCC1(CCCC1)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C15H17NO3/c17-10-15(7-3-4-8-15)9-16-13(18)11-5-1-2-6-12(11)14(16)19/h1-2,5-6,17H,3-4,7-10H2
• InChIKey: MRFCQBOMCJDDPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(hydroxymethyl)cyclopentyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-{[1-(hydroxymethyl)cyclopentyl]methyl}isoindole-1,3-dione
• 别名: 2-{[1-(hydroxymethyl)cyclopentyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione

登记号

• MDL号: MFCD22421873
• PubChem SID: 164297312
• PubChem CID: 71756779

理论计算性质

• Acid pKa: 15.06965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6840434
• LogD (pH = 7.4): 1.6840434
• Log P: 1.6840434
• 摩尔折射率: 71.5283 cm^3
• 极化性: 26.928013 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 83 - 85°C
• 疏水性(logP): 2.54

产品相关信息

• 纯度: 95%