7-amino-4-methyl-2H-chromen-2-one

• ChemBase编号: 5795
• 分子式: C10H9NO2
• 平均质量: 175.18396
• 单一同位素质量: 175.06332853
• SMILES: Nc1cc2c(c(cc(=O)o2)C)cc1
• Canonical SMILES: Nc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3
• InChIKey: GLNDAGDHSLMOKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-amino-4-methyl-2H-chromen-2-one
• IUPAC传统名: 7-amino-4-methylcoumarin
• 别名: 7-氨基-4-甲基香豆素; 香豆素 120; 7-Amino-4-methylcoumarin; 7-amino-4-methyl-2H-chromen-2-one; Coumarin 120; N-2-Aminomethyl-N-hydroxyacetyl-7-chloro-2,3-dihydro-5-(2-fluorophenyl)-1H-1,4-benzodiazepine) β-D-Glucuronide Methyl Ester Triacetate; 7-AMINO-4-METHYL-CHROMEN-2-ONE; 7-Amino-4-methyl-2H-chromen-2-one; 7-Amino-4-methylcoumarin

登记号

• CAS号: 26093-31-2
• EC号: 247-454-8
• MDL号: MFCD00006868
• Beilstein号: 142231
• PubChem SID: 99444639; 160969222; 24891406; 24855582
• PubChem CID: 92249

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2506584
• LogD (pH = 7.4): 1.2537882
• Log P: 1.2538283
• 摩尔折射率: 50.531 cm^3
• 极化性: 18.677292 Å^3
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.59
• LOG S: -2.13
• 溶解度: 1.30e+00 g/l

分子性质

理化性质

• 溶解度: Methanol
• 外观: Yellow Solid
• 熔点: 223-226 °C(lit.); 223-226°C; 224-229 °C; 225-228°C
• 紫外吸收波长: λmax 354 nm in ethanol
• 荧光: λex 351 nm; λem 430 nm in methanol; λex 365 nm; λem 440 nm in ethanol(lit.)

安全信息

• 保存条件: 2-8°C, Protect from light
• 保存注意事项: Irritant/Light Sensitive/Keep Cold; Light Sensitive
• 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; 26-37
• TSCA收录: 是
• 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; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 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: ≥96.0% (UV); 98%; 99%
• 级别: for fluorescence
• 简要说明: chromophore for enzyme substrates
• Empirical Formula (Hill Notation): C10H9NO2
• 分类: Derivatives & analogs of Natural Compounds

详细说明

MP Biomedicals - 02150353

Crystalline
Reference compound for analysis with Peptidyl-MCAs.

DrugBank - DB08168

Drug information: experimental

Sigma Aldrich - 08440

Application
Used as matrix for analysis of monosulfated disaccharides and as a co-matrix with 6-aza-2-thiothymidine for sulfated neutral and sialylated tri-and tetrasaccharides.
Other Notes
Reagent for preparing new fluorogenic substrates for cystine aminopeptidase (and other hydrolases)1,2; used as reference compound in the enzyme assay3

Sigma Aldrich - A9891

Application
Used as matrix for analysis of monosulfated disaccharides and as a co-matrix with 6-aza-2-thiothymidine for sulfated neutral and sialylated tri-and tetrasaccharides.
Other Notes
Reagent for preparing new fluorogenic AMC-based substrates for cystine aminopeptidase (and other hydrolases); used as reference compound in the enzyme assay.
包装
1, 5 g in poly bottle
250, 500 mg in poly bottle
Preparation Note
Soluble in DMSO (10 mg/mL), DMF, and acetone (10 mg/mL).
Protocols & Applications
Methods of glycosylated protein analysis by Mass Spectrometry

Sigma Aldrich - 257370

Application
用于酶痕量测定的荧光标记试剂。1
适于用作激光染料
包装
100, 500 mg in glass bottle

Toronto Research Chemicals - A615375

An Intermediate for the synthesis of Midazolam.

参考文献

• Walser, A., J. Org. Chem., 43, 936 (1978).