methyl (2S)-2-(naphthalen-1-ylformamido)-3-(4-nitrophenyl)propanoate

• ChemBase编号: 153268
• 分子式: C21H18N2O5
• 平均质量: 378.37802
• 单一同位素质量: 378.12157169
• SMILES: COC(=O)[C@H](Cc1ccc(cc1)[N+](=O)[O-])NC(=O)c1cccc2c1cccc2
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1cccc2c1cccc2)Cc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C21H18N2O5/c1-28-21(25)19(13-14-9-11-16(12-10-14)23(26)27)22-20(24)18-8-4-6-15-5-2-3-7-17(15)18/h2-12,19H,13H2,1H3,(H,22,24)/t19-/m0/s1
• InChIKey: VMFGCGRAIBLAFY-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-(naphthalen-1-ylformamido)-3-(4-nitrophenyl)propanoate
• IUPAC传统名: methyl (2S)-2-(naphthalen-1-ylformamido)-3-(4-nitrophenyl)propanoate
• 别名: L-Phenylalanine, N-(1-naphthalenylcarbonyl)-4-nitro-, methyl ester; SB 328437

登记号

• CAS号: 247580-43-4
• MDL号: MFCD16618397
• PubChem SID: 162247407
• PubChem CID: 10474776

理论计算性质

• Acid pKa: 15.415244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.825991
• LogD (pH = 7.4): 3.8259912
• Log P: 3.8259912
• 摩尔折射率: 103.7746 cm^3
• 极化性: 40.244514 Å^3
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: ≥10 mg/mL
• 外观: white to tan powder

安全信息

• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C21H18N2O5

详细说明

Sigma Aldrich - SML0207

Biochem/physiol Actions
SB-328437 is a potent, selective CCR-3 antagonist (IC50 = 1.6 nM). The compound blockes CCR3 agonist-induced calcium mobilization in CCR3 expressing cells with the following IC50 values: eotaxin, 38 nM; eotaxin-2, 35 nM and MCP4, 20 nM.