4-[(E)-2-{4-[ethyl(2-hydroxyethyl)amino]phenyl}ethenyl]-1-methylpyridin-1-ium; tetraphenylboranuide

• ChemBase编号: 156516
• 分子式: C42H43BN2O
• 平均质量: 602.61462
• 单一同位素质量: 602.34684441
• SMILES: [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.CCN(CCO)c1ccc(cc1)/C=C/c1cc[n+](cc1)C
• Canonical SMILES: c1ccc(cc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.OCCN(c1ccc(cc1)/C=C/c1cc[n+](cc1)C)CC
• InChI: InChI=1S/C24H20B.C18H23N2O/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-3-20(14-15-21)18-8-6-16(7-9-18)4-5-17-10-12-19(2)13-11-17/h1-20H;4-13,21H,3,14-15H2,1-2H3/q-1;+1
• InChIKey: VQUVCIYMYJAJIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(E)-2-{4-[ethyl(2-hydroxyethyl)amino]phenyl}ethenyl]-1-methylpyridin-1-ium; tetraphenylboranuide
• IUPAC传统名: 4-[(E)-2-{4-[ethyl(2-hydroxyethyl)amino]phenyl}ethenyl]-1-methylpyridin-1-ium tetraphenylborate
• 别名: ASPT; trans-4-[4-(N-Ethyl-2-hydroxyethylamino)styryl]-1-methylpyridinium tetraphenylborate

登记号

• CAS号: 159721-38-7
• MDL号: MFCD04040038
• Beilstein号: 7513356
• PubChem SID: 24846255; 162250653
• PubChem CID: 15219577

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 5.9088
• LogD (pH = 7.4): 5.9088
• Log P: 5.9088
• 摩尔折射率: 101.8972 cm^3
• 极化性: 41.872147 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 荧光: λex 484 nm; λem 601 nm in 92 mM phosphate, 25 mM SDS pH 7.0

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥95.0% (HPCE)
• 级别: for fluorescence; purum
• Empirical Formula (Hill Notation): C42H43BN2O

详细说明

Sigma Aldrich - 09175

Other Notes
(Aminostyryl)pyridinium hemicyanine dye with solvent-dependent one- and two-photon emission2,3
Application
ASPT has been utilized in the synthesis of fluorescent poy(ε-caprolactone), where the alcohol group serves as the initiator of the reaction1.