5-carbamimidamido-N-(4-nitrophenyl)-2-(phenylformamido)pentanamide hydrochloride

• ChemBase编号: 102082
• 分子式: C19H23ClN6O4
• 平均质量: 434.87672
• 单一同位素质量: 434.14693093
• SMILES: Cl.NC(=N)NCCCC(NC(=O)c1ccccc1)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=C(C(NC(=O)c1ccccc1)CCCNC(=N)N)Nc1ccc(cc1)[N+](=O)[O-].Cl
• InChI: InChI=1S/C19H22N6O4.ClH/c20-19(21)22-12-4-7-16(24-17(26)13-5-2-1-3-6-13)18(27)23-14-8-10-15(11-9-14)25(28)29;/h1-3,5-6,8-11,16H,4,7,12H2,(H,23,27)(H,24,26)(H4,20,21,22);1H
• InChIKey: DEOKFPFLXFNAON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-carbamimidamido-N-(4-nitrophenyl)-2-(phenylformamido)pentanamide hydrochloride
• IUPAC传统名: 5-carbamimidamido-N-(4-nitrophenyl)-2-(phenylformamido)pentanamide hydrochloride
• 别名: Bz-DL-Arg-pNA • HCl; DL-BAPA; Nα-Benzoyl-DL-arginine 4-nitroanilide hydrochloride; N-α-BENZOYL-DL-ARGININE-p-NITROANILIDE HYDROCHLORIDE; L-BAPNA; N-α-BENZOYL-L-ARGININE p-NITROANILIDE; Nα-Benzoyl-DL-arginine p-nitroanilide hydrochloride; BANI; BAPNA; Nα-Benzoyl-DL-arginine 4-nitroanilide hydrochloride

登记号

• CAS号: 911-77-3; 21653-40-7
• EC号: 213-011-2; 244-505-6
• MDL号: MFCD00012846
• Beilstein号: 4081878
• PubChem SID: 162089536; 24891801
• PubChem CID: 2724371

理论计算性质

• Acid pKa: 12.744373
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -0.8570593
• LogD (pH = 7.4): -0.8536151
• Log P: 1.233468
• 摩尔折射率: 119.6394 cm^3
• 极化性: 39.926006 Å^3
• 极化表面积: 165.92 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: ~275 °C (dec.); 275°C (dec); 275-276°C (dec.)

安全信息

• 保存条件: 0°C
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: R:36/37/38
• 安全公开号: S:20-25-26-37/39
• 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: ≥98%; ≥98.0% (TLC)
• 燃烧残渣: ≤0.2%
• Empirical Formula (Hill Notation): C19H22N6O4 · HCl

详细说明

MP Biomedicals - 02100090

Hydrochloride
Crystalline
Chromogenic trypsin substrate.

MP Biomedicals - 02154829

(L-BAPNA) Hydrochloride Crystalline Chromogenic substrate for trypsin and other proteolytic enzymes

Sigma Aldrich - B4875

Substrates
A chromogenic trypsin substrate.

Sigma Aldrich - 12920

Other Notes
Chromogenic substrate for the assay of the amidase activity of trypsin1; papain2; ficin3

参考文献

• Gaertner, H.F. and Puigserver, A.J., Enzyme Microb. Technol., 14: 150, (1992)
• Gravett, P.S., et al.,