benzyl N-({[({4-carbamimidamido-1-[(naphthalen-2-yl)carbamoyl]butyl}carbamoyl)methyl]carbamoyl}methyl)carbamate hydrochloride

• ChemBase编号: 131034
• 分子式: C28H34ClN7O5
• 平均质量: 584.06646
• 单一同位素质量: 583.2309949
• SMILES: c1ccc(cc1)COC(=O)NCC(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)Nc1ccc2ccccc2c1.Cl
• Canonical SMILES: O=C(NC(C(=O)Nc1ccc2c(c1)cccc2)CCCNC(=N)N)CNC(=O)CNC(=O)OCc1ccccc1.Cl
• InChI: InChI=1S/C28H33N7O5.ClH/c29-27(30)31-14-6-11-23(26(38)34-22-13-12-20-9-4-5-10-21(20)15-22)35-25(37)17-32-24(36)16-33-28(39)40-18-19-7-2-1-3-8-19;/h1-5,7-10,12-13,15,23H,6,11,14,16-18H2,(H,32,36)(H,33,39)(H,34,38)(H,35,37)(H4,29,30,31);1H
• InChIKey: BVFJVGPYUPGGDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-({[({4-carbamimidamido-1-[(naphthalen-2-yl)carbamoyl]butyl}carbamoyl)methyl]carbamoyl}methyl)carbamate hydrochloride
• IUPAC传统名: benzyl N-({[({4-carbamimidamido-1-[(naphthalen-2-yl)carbamoyl]butyl}carbamoyl)methyl]carbamoyl}methyl)carbamate hydrochloride
• 别名: Z-Gly-Gly-Arg β-naphthylamide hydrochloride

登记号

• CAS号: 1442-79-1
• MDL号: MFCD00038939
• PubChem SID: 162225312
• PubChem CID: 9894646

理论计算性质

• Acid pKa: 11.768906
• 质子受体: 7
• 质子供体: 7
• LogD (pH = 5.5): -1.5285385
• LogD (pH = 7.4): -1.5247239
• Log P: 0.49279466
• 摩尔折射率: 159.9376 cm^3
• 极化性: 58.045696 Å^3
• 极化表面积: 187.53 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 40
• 安全公开号: 22-36
• GHS危险品标识: GHS08
• GHS警示词: Warning
• GHS危险声明: H351
• GHS警示性声明: P281
• 个人保护装置: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• 保存温度: -20°C

产品相关信息

• 纯度: ~98%

详细说明

Sigma Aldrich - C7784

Substrates
A sensitive and specific fluorogenic substrate for the assay of trypsin in human serum.