N-[(1S)-1-{[4-({3-[(3-aminopropyl)amino]propyl}amino)butyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]butanamide; tris(trifluoroacetic acid)

• ChemBase编号: 133816
• 分子式: C29H44F9N5O9
• 平均质量: 777.6733888
• 单一同位素质量: 777.29953199
• SMILES: CCCC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)NCCCCNCCCNCCCN.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.NCCCNCCCNCCCCNC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)CCC
• InChI: InChI=1S/C23H41N5O3.3C2HF3O2/c1-2-7-22(30)28-21(18-19-8-10-20(29)11-9-19)23(31)27-17-4-3-13-25-15-6-16-26-14-5-12-24;3*3-2(4,5)1(6)7/h8-11,21,25-26,29H,2-7,12-18,24H2,1H3,(H,27,31)(H,28,30);3*(H,6,7)/t21-;;;/m0.../s1
• InChIKey: UROZAUWUTBOQNV-YDULTXHLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-1-{[4-({3-[(3-aminopropyl)amino]propyl}amino)butyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]butanamide; tris(trifluoroacetic acid)
• IUPAC传统名: philanthotoxin; tris(trifluoroacetic acid)
• 别名: (S)-N-[4-[[3-[(3-Aminopropyl)amino]propyl]amino]butyl]-4-hydroxy-α-[(1-oxobutyl)amino]benzenepropanamide tris(trifluoroacetate) salt; PhTX-433 tris(trifluoroacetate) salt; Philanthotoxin 433 tris(trifluoroacetate) salt

登记号

• CAS号: 276684-27-6
• MDL号: MFCD00661076
• PubChem SID: 24898269; 162228093
• PubChem CID: 16219836

理论计算性质

• Acid pKa: 9.289156
• 质子受体: 6
• 质子供体: 6
• LogD (pH = 5.5): -7.7672243
• LogD (pH = 7.4): -5.0123677
• Log P: -0.9445782
• 摩尔折射率: 125.1272 cm^3
• 极化性: 49.234535 Å^3
• 极化表面积: 128.51 Å^2
• 可自由旋转的化学键: 21
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: H2O: ≥10 mg/mL
• 外观: white solid

安全信息

• 保存条件: desiccated
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 25
• 安全公开号: 45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301
• GHS警示性声明: P301 + P310
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 2811 6.1/PG 2
• 保存温度: -20°C

药理学性质

• 相关基因信息: human ... GRIN1(2902)mouse ... GRIN1(14810)rat ... GRIN1(24408)

产品相关信息

• 纯度: ≥98% (HPLC)

详细说明

Sigma Aldrich - P207

Biochem/physiol Actions
Philanthotoxin 433 is a polyamine-containing toxin, which blocks NMDA-gated ion channels; originally isolated from the venom of the wasp Philanthus triangulum.
Caution
hygroscopic
Legal Information
Sold under license from Columbia University.
Reconstitution
Addition of 1 mL of solvent to vial yields a 1 mM solution.