N,N,N-trimethyl-4-[(1E)-3-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-3-oxoprop-1-en-1-yl]anilinium chloride

• ChemBase编号: 133117
• 分子式: C22H22ClNO4
• 平均质量: 399.86738
• 单一同位素质量: 399.12373587
• SMILES: Cc1cc(=O)oc2c1ccc(c2)OC(=O)/C=C/c1ccc(cc1)[N+](C)(C)C.[Cl-]
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)cc2C)/C=C/c1ccc(cc1)[N+](C)(C)C.[Cl-]
• InChI: InChI=1S/C22H22NO4.ClH/c1-15-13-22(25)27-20-14-18(10-11-19(15)20)26-21(24)12-7-16-5-8-17(9-6-16)23(2,3)4;/h5-14H,1-4H3;1H/q+1;/p-1/b12-7+
• InChIKey: XCHUIXZPWRRVAH-RRAJOLSVSA-M

名称和登记号

名称

• IUPAC标准名: N,N,N-trimethyl-4-[(1E)-3-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-3-oxoprop-1-en-1-yl]anilinium chloride
• IUPAC传统名: N,N,N-trimethyl-4-[(1E)-3-[(4-methyl-2-oxochromen-7-yl)oxy]-3-oxoprop-1-en-1-yl]anilinium chloride
• 别名: MUTMAC; 4-Methylumbelliferyl p-trimethylammoniocinnamate chloride

登记号

• CAS号: 34197-47-2
• MDL号: MFCD00063503
• PubChem SID: 162227394; 24896925
• PubChem CID: 6443781

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.3424847
• LogD (pH = 7.4): 0.3424847
• Log P: 0.3424847
• 摩尔折射率: 117.0005 cm^3
• 极化性: 40.18718 Å^3
• 极化表面积: 52.6 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

• 外观: light green powder

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: -20°C

详细说明

Sigma Aldrich - M4507

Substrates
Fluorometric substrate for α-chymotrypsin.