2-{4-[(9H-fluoren-9-ylmethoxy)carbonyl]morpholin-3-yl}acetic acid

• ChemBase编号: 271742
• 分子式: C21H21NO5
• 平均质量: 367.39514
• 单一同位素质量: 367.14197278
• SMILES: N1(C(=O)OCC2c3c(c4c2cccc4)cccc3)C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H21NO5/c23-20(24)11-14-12-26-10-9-22(14)21(25)27-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,14,19H,9-13H2,(H,23,24)
• InChIKey: YSUBDIHIMSHFMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(9H-fluoren-9-ylmethoxy)carbonyl]morpholin-3-yl}acetic acid; 2-(4-{[(9H-fluoren-9-yl)methoxy]carbonyl}morpholin-3-yl)acetic acid
• IUPAC传统名: {4-[(9H-fluoren-9-ylmethoxy)carbonyl]morpholin-3-yl}acetic acid
• 别名: 2-{4-[(9H-fluoren-9-ylmethoxy)carbonyl]morpholin-3-yl}acetic acid; 4-FMOC-3-CARBOXYMETHYL-MORPHOLINE

登记号

• CAS号: 885273-95-0
• MDL号: MFCD04114893
• PubChem SID: 164327652
• PubChem CID: 50990550

理论计算性质

• Acid pKa: 4.1419406
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4047288
• LogD (pH = 7.4): -0.2935995
• Log P: 2.7785082
• 摩尔折射率: 98.424 cm^3
• 极化性: 39.48466 Å^3
• 极化表面积: 76.07 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): 3.66

产品相关信息

• 纯度: 95%; 98%