(2S)-2-amino-N-(4-methyl-2-oxo-2H-chromen-7-yl)propanamide; trifluoroacetic acid

• ChemBase编号: 132400
• 分子式: C15H15F3N2O5
• 平均质量: 360.2852096
• 单一同位素质量: 360.09330625
• SMILES: Cc1cc(=O)oc2c1ccc(c2)NC(=O)[C@H](C)N.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.O=C([C@@H](N)C)Nc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C13H14N2O3.C2HF3O2/c1-7-5-12(16)18-11-6-9(3-4-10(7)11)15-13(17)8(2)14;3-2(4,5)1(6)7/h3-6,8H,14H2,1-2H3,(H,15,17);(H,6,7)/t8-;/m0./s1
• InChIKey: YYGKKBUKGNFDJW-QRPNPIFTSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-N-(4-methyl-2-oxo-2H-chromen-7-yl)propanamide; trifluoroacetic acid
• IUPAC传统名: (2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)propanamide; trifluoroacetic acid
• 别名: L-Alanine 4-methyl-7-coumarinylamide trifluoroacetate salt; L-Alanine 7-amido-4-methylcoumarin trifluoroacetate salt; L-Alanine-4-methyl-7-coumarinylamide trifluoroacetate salt

登记号

• CAS号: 96594-10-4
• MDL号: MFCD00037394
• PubChem SID: 24890844; 162226677
• PubChem CID: 2733806

理论计算性质

• Acid pKa: 13.057738
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5886494
• LogD (pH = 7.4): 0.08003867
• Log P: 0.965099
• 摩尔折射率: 68.5472 cm^3
• 极化性: 25.794388 Å^3
• 极化表面积: 81.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: ethanol: soluble50 mg/mL, clear, colorless
• 比旋光度: [α]20/D +6±1°, c = 1% in methanol
• 荧光: λex 325 nm; λem 389 nm in ethanol

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

产品相关信息

• 纯度: ≥99.0% (TLC)
• 级别: for fluorescence
• 产品质量级别: PREMIUM
• Empirical Formula (Hill Notation): C13H14N2O3 · C2HF3O2

详细说明

Sigma Aldrich - A4302

Frequently Asked Questions
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Sigma Aldrich - 05198

Other Notes
Fluorogenic peptidase substrate1