(1S,2S)-1-phenyl-1-{13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-13-yl}propan-2-amine

• ChemBase编号: 140717
• 分子式: C31H28NP
• 平均质量: 445.534481
• 单一同位素质量: 445.19593653
• SMILES: C[C@@H]([C@H](c1ccccc1)P1Cc2ccc3ccccc3c2c2c(ccc3c2cccc3)C1)N
• Canonical SMILES: C[C@@H]([C@@H](P1Cc2ccc3c(c2c2c(C1)ccc1c2cccc1)cccc3)c1ccccc1)N
• InChI: InChI=1S/C31H28NP/c1-21(32)31(24-11-3-2-4-12-24)33-19-25-17-15-22-9-5-7-13-27(22)29(25)30-26(20-33)18-16-23-10-6-8-14-28(23)30/h2-18,21,31H,19-20,32H2,1H3/t21-,31+/m0/s1
• InChIKey: BHRXRWRXVSJNML-JCOAXYOVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S)-1-phenyl-1-{13-phosphapentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-13-yl}propan-2-amine
• IUPAC传统名: (1S,2S)-1-phenyl-1-{13-phosphapentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-13-yl}propan-2-amine
• 别名: (1S,2S)-1-((4R,11bS)-3H-二萘并[2,1-c:1′,2′-e]磷杂庚英-4(5H)-基)-1-苯基-2-丙胺; (1S,2S)-1-((4R,11bS)-3H-Dinaphtho[2,1-c:1′,2′-e]phosphepin-4(5H)-yl)-1-phenyl-2-propanamine

登记号

• CAS号: 1092064-04-4
• MDL号: MFCD11045441
• PubChem SID: 162234957
• PubChem CID: 46177750

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.8054588
• LogD (pH = 7.4): 4.592395
• Log P: 7.2226
• 摩尔折射率: 144.7864 cm^3
• 极化性: 59.078434 Å^3
• 极化表面积: 26.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: >300 °C
• 比旋光度: [α]22/D +305°, c = 1 in methanol

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• Empirical Formula (Hill Notation): C31H28NP

详细说明

Sigma Aldrich - 697362

Application
Aminophosphine ligand for asymmetric synthesis, used in metal catalysts.
包装
100 mg in glass bottle
Legal Information
经 Kanata Chemical Technologies Inc. 授权销售，仅供研究使用。