(3R)-2-[(9H-fluoren-9-ylmethoxy)carbonyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase编号: 39251
• 分子式: C27H22N2O4
• 平均质量: 438.47458
• 单一同位素质量: 438.15795719
• SMILES: c1ccc2c(c1)c1c([nH]2)CN([C@H](C1)C(=O)O)C(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: OC(=O)[C@H]1Cc2c(CN1C(=O)OCC1c3ccccc3c3c1cccc3)[nH]c1c2cccc1
• InChI: InChI=1S/C27H22N2O4/c30-26(31)25-13-21-20-11-5-6-12-23(20)28-24(21)14-29(25)27(32)33-15-22-18-9-3-1-7-16(18)17-8-2-4-10-19(17)22/h1-12,22,25,28H,13-15H2,(H,30,31)/t25-/m1/s1
• InChIKey: IHHULIKSMJSELI-RUZDIDTESA-N

名称和登记号

名称

• IUPAC标准名: (3R)-2-[(9H-fluoren-9-ylmethoxy)carbonyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC传统名: (3R)-2-[(9H-fluoren-9-ylmethoxy)carbonyl]-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• 别名: (R)-2-Fmoc-1,2,3,4-四氢去甲哈尔满-3-羧酸; Fmoc-D-Tpi-OH; (R)-1,2,3,4-Tetrahydronorharman-3-carboxylic acid, N2-FMOC protected; (R)-2-Fmoc-1,2,3,4-tetrahydronorharmane-3-carboxylic acid; Fmoc-D-1,2,3,4-tetrahydro-norharman-3-carboxylic acid

登记号

• CAS号: 268731-07-3
• MDL号: MFCD01861321
• PubChem SID: 24845038; 161002558
• PubChem CID: 7020929

理论计算性质

• Acid pKa: 3.8616207
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0526025
• LogD (pH = 7.4): 1.4623135
• Log P: 4.69531
• 摩尔折射率: 123.6114 cm^3
• 极化性: 49.92656 Å^3
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 比旋光度: [α]20/D -56±2°, c = 1% in DMF

安全信息

• 保存注意事项: IRRITANT; Irritant
• 德国WGK号: 3
• TSCA收录: false
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: >97.0%
• Empirical Formula (Hill Notation): C27H22N2O4