4-[2-(3,4-dihydro-2H-1-benzopyran-6-yl)-1,3-oxazol-5-yl]-1-(2-isothiocyanatoethyl)pyridin-1-ium bromide

• ChemBase编号: 154999
• 分子式: C20H18BrN3O2S
• 平均质量: 444.34482
• 单一同位素质量: 443.03030983
• SMILES: c1cc2c(cc1c1ncc(o1)c1cc[n+](cc1)CCN=C=S)CCCO2.[Br-]
• Canonical SMILES: S=C=NCC[n+]1ccc(cc1)c1cnc(o1)c1ccc2c(c1)CCCO2.[Br-]
• InChI: InChI=1S/C20H18N3O2S.BrH/c26-14-21-7-10-23-8-5-15(6-9-23)19-13-22-20(25-19)17-3-4-18-16(12-17)2-1-11-24-18;/h3-6,8-9,12-13H,1-2,7,10-11H2;1H/q+1;/p-1
• InChIKey: DKHIKMKBZZKQPN-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 4-[2-(3,4-dihydro-2H-1-benzopyran-6-yl)-1,3-oxazol-5-yl]-1-(2-isothiocyanatoethyl)pyridin-1-ium bromide
• IUPAC传统名: 4-[2-(3,4-dihydro-2H-1-benzopyran-6-yl)-1,3-oxazol-5-yl]-1-(2-isothiocyanatoethyl)pyridin-1-ium bromide
• 别名: 1-(2-Isothiocyanatoethyl)-4-[2-(3,4-dihydro-2H-1-benzopyran-6-yl)-5-oxazolyl]pyridinium bromide

登记号

• CAS号: 155863-02-8
• MDL号: MFCD08277011
• PubChem SID: 24879375; 162249137
• PubChem CID: 10411183

理论计算性质

• Acid pKa: 13.411229
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.42900148
• LogD (pH = 7.4): -0.42899632
• Log P: -0.42899585
• 摩尔折射率: 114.6151 cm^3
• 极化性: 41.629665 Å^3
• 极化表面积: 51.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 荧光: λex 386 nm±10 nm; λem 532 nm in 0.1 M phosphate 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
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥95.0% (HPCE)
• 适用性: suitable for fluorescence
• 产品线: BioReagent
• Empirical Formula (Hill Notation): C20H18BrN3O2S

详细说明

Sigma Aldrich - 55409

General description
Class of highly photostable, water soluble fluorescent labels with large Stoke′s shift, high QY in aqueous media and pH tolerance. Relatively low extinction coefficient (Ε～ >20,000 in EtOH)1.