(2Z)-3-{1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl}-2-cyanoprop-2-enoic acid

• ChemBase编号: 118843
• 分子式: C16H16N2O2
• 平均质量: 268.31044
• 单一同位素质量: 268.12117776
• SMILES: C(=C\c1cc2c3c(c1)CCCN3CCC2)(\C(=O)O)/C#N
• Canonical SMILES: N#C/C(=C/c1cc2CCCN3c2c(c1)CCC3)/C(=O)O
• InChI: InChI=1S/C16H16N2O2/c17-10-14(16(19)20)9-11-7-12-3-1-5-18-6-2-4-13(8-11)15(12)18/h7-9H,1-6H2,(H,19,20)/b14-9-
• InChIKey: JXENNHTVELFRHV-ZROIWOOFSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-3-{1-azatricyclo[7.3.1.0^5,^1^3]trideca-5,7,9(13)-trien-7-yl}-2-cyanoprop-2-enoic acid; 3-{1-azatricyclo[7.3.1.0^5,^1^3]trideca-5,7,9(13)-trien-7-yl}-2-cyanoprop-2-enoic acid
• IUPAC传统名: (2Z)-3-{1-azatricyclo[7.3.1.0^5,^1^3]trideca-5,7,9(13)-trien-7-yl}-2-cyanoprop-2-enoic acid; 3-{1-azatricyclo[7.3.1.0^5,^1^3]trideca-5,7,9(13)-trien-7-yl}-2-cyanoprop-2-enoic acid
• 别名: (2Z)-2-cyano-3-(2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-yl)acrylic acid; 9-([E]-2-Carboxy-2-cyanovinyl)julolidine; CCVJ; 9-(2-Carboxy-2-cyanovinyl)julolidine

登记号

• CAS号: 142978-18-5
• MDL号: MFCD14584925; MFCD00274408
• PubChem SID: 24886383; 162102823
• PubChem CID: 45497365

理论计算性质

• Acid pKa: 2.7652545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5346365
• LogD (pH = 7.4): -0.44552946
• Log P: 1.2530572
• 摩尔折射率: 78.3633 cm^3
• 极化性: 28.453712 Å^3
• 极化表面积: 64.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: chloroform: soluble; DMSO: soluble
• 分配系数: 2.318
• 荧光: λex 433 nm; λem 500 nm in 50 mM Tris pH 8.0; 40% glycerol

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: 26-36
• 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: ≥97.0% (HPLC); 95+%
• 适用性: suitable for fluorescence
• 产品线: BioReagent
• Empirical Formula (Hill Notation): C16H16N2O2

详细说明

Sigma Aldrich - 72301

Application
Fluorescent probe for binding to proteins etc., quantum yield increases by decreasing free rotation: fluorescent molecular rotor.