(2S)-2-{bis[3,5-bis(trifluoromethyl)phenyl](methoxy)methyl}pyrrolidine hydrochloride

• ChemBase编号: 141369
• 分子式: C22H18ClF12NO
• 平均质量: 575.8182584
• 单一同位素质量: 575.08853052
• SMILES: COC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)[C@@H]1CCCN1.Cl
• Canonical SMILES: COC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)[C@@H]1CCCN1.Cl
• InChI: InChI=1S/C22H17F12NO.ClH/c1-36-18(17-3-2-4-35-17,11-5-13(19(23,24)25)9-14(6-11)20(26,27)28)12-7-15(21(29,30)31)10-16(8-12)22(32,33)34;/h5-10,17,35H,2-4H2,1H3;1H/t17-;/m0./s1
• InChIKey: GUJSIYSDKRDTDD-LMOVPXPDSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{bis[3,5-bis(trifluoromethyl)phenyl](methoxy)methyl}pyrrolidine hydrochloride
• IUPAC传统名: (2S)-2-{bis[3,5-bis(trifluoromethyl)phenyl](methoxy)methyl}pyrrolidine hydrochloride
• 别名: (S)-2-{双[3,5-双(三氟甲基)苯基]甲氧基-甲基}吡咯烷; (S)-2-{Bis[3,5-bis(trifluoromethyl)phenyl]methoxy-methyl}pyrrolidine hydrochloride

登记号

• MDL号: MFCD10000878
• PubChem SID: 162235603
• PubChem CID: 71310619

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8062725
• LogD (pH = 7.4): 4.4168525
• Log P: 7.030867
• 摩尔折射率: 105.8289 cm^3
• 极化性: 37.795628 Å^3
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

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
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98.5% (HPLC); 99%
• 光学纯度: enantiomeric excess: ≥97.5% (HPLC)
• Empirical Formula (Hill Notation): C22H17F12NO· HCl

详细说明

Sigma Aldrich - 671061

包装
500 mg in glass bottle