2-{4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl}acetic acid hydrate trihydrochloride

• ChemBase编号: 153738
• 分子式: C18H32Cl3N5O3
• 平均质量: 472.83738
• 单一同位素质量: 471.15707295
• SMILES: c1cc(ccc1C(=N)N)N1CCN(CC1)C1CCN(CC1)CC(=O)O.O.Cl.Cl.Cl
• Canonical SMILES: OC(=O)CN1CCC(CC1)N1CCN(CC1)c1ccc(cc1)C(=N)N.O.Cl.Cl.Cl
• InChI: InChI=1S/C18H27N5O2.3ClH.H2O/c19-18(20)14-1-3-15(4-2-14)22-9-11-23(12-10-22)16-5-7-21(8-6-16)13-17(24)25;;;;/h1-4,16H,5-13H2,(H3,19,20)(H,24,25);3*1H;1H2
• InChIKey: CCRVYJZOEIVVHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl}acetic acid hydrate trihydrochloride
• IUPAC传统名: {4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl}acetic acid hydrate trihydrochloride
• 别名: GR 144053 trihydrochloride hydrate; 4-[4-[4-(Aminoiminomethyl)phenyl]-1-piperazinyl]-1-piperidineacetic acid trihydrochloride hydrate

登记号

• MDL号: MFCD11045923
• PubChem SID: 162247877; 24724495
• PubChem CID: 16078974

理论计算性质

• Acid pKa: 1.8932463
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -6.0952463
• LogD (pH = 7.4): -3.6841805
• Log P: -1.3261131
• 摩尔折射率: 109.7449 cm^3
• 极化性: 37.526844 Å^3
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: soluble23 mg/mL
• 外观: brown solid

安全信息

• 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
• 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
• 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: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C18H27N5O2·3HCl · xH2O

详细说明

Sigma Aldrich - G6418

Biochem/physiol Actions
Non-peptide glycoprotein (GP) IIb/IIIa fibrinogen receptor antagonist.
Legal Information
Sold for research purposes under agreement from Glaxo-Smith-Kline