2-{13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2,4,6,8,10,16,18,20,22-decaen-13-yl}ethan-1-aminium; tetrafluoroboranuide

• ChemBase编号: 301283
• 分子式: C24H23BF4NP
• 平均质量: 443.2244938
• 单一同位素质量: 443.15972965
• SMILES: c1ccc2c(c1)ccc1c2c2c(ccc3c2cccc3)CP(C1)CC[NH3+].[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.[NH3+]CCP1Cc2ccc3c(c2c2c(C1)ccc1c2cccc1)cccc3
• InChI: InChI=1S/C24H22NP.BF4/c25-13-14-26-15-19-11-9-17-5-1-3-7-21(17)23(19)24-20(16-26)12-10-18-6-2-4-8-22(18)24;2-1(3,4)5/h1-12H,13-16,25H2;/q;-1/p+1
• InChIKey: AMEHGPFCNMMXTB-UHFFFAOYSA-O

名称和登记号

名称

• IUPAC标准名: 2-{13-phosphapentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosa-1(15),2,4,6,8,10,16,18,20,22-decaen-13-yl}ethan-1-aminium; tetrafluoroboranuide
• IUPAC传统名: 2-{13-phosphapentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosa-1(15),2,4,6,8,10,16,18,20,22-decaen-13-yl}ethanaminium tetrafluoroborate
• 别名: 2-[(11bR)-3H-Dinaphtho[2,1-c:1',2'-e]phosphepin-4(5H)-yl]ethylammonium tetrafluoroborate; 2-[(11bS)-3H-Dinaphtho[2,1-c:1',2'-e]phosphepin-4(5H)-yl]ethylammonium tetrafluoroborate

登记号

• MDL号: MFCD17018773

理论计算性质

• 质子受体: 0
• 质子供体: 1
• LogD (pH = 5.5): 1.5537668
• LogD (pH = 7.4): 2.241306
• Log P: 4.9975
• 摩尔折射率: 127.4054 cm^3
• 极化性: 47.499252 Å^3
• 极化表面积: 27.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37-60
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501

产品相关信息

• 纯度: 97+%