5-{[2-(6-amino-9H-purin-9-yl)ethyl]amino}pentan-1-ol

• ChemBase编号: 155028
• 分子式: C12H20N6O
• 平均质量: 264.3268
• 单一同位素质量: 264.16985929
• SMILES: c1nc(c2c(n1)n(cn2)CCNCCCCCO)N
• Canonical SMILES: OCCCCCNCCn1cnc2c1ncnc2N
• InChI: InChI=1S/C12H20N6O/c13-11-10-12(16-8-15-11)18(9-17-10)6-5-14-4-2-1-3-7-19/h8-9,14,19H,1-7H2,(H2,13,15,16)
• InChIKey: CVPTTZZCRDVGSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(6-amino-9H-purin-9-yl)ethyl]amino}pentan-1-ol
• IUPAC传统名: 5-{[2-(6-aminopurin-9-yl)ethyl]amino}pentan-1-ol
• 别名: 5-[[2-(6-Amino-9H-purin-9-yl)ethyl]amino]-1-pentanol; HTS 09836; NB001; HTS 09836; 5-{[2-(6-Amino-9H-purin-9-yl)ethyl]amino}-1-pentanol

登记号

• CAS号: 686301-48-4
• MDL号: MFCD03086724
• PubChem SID: 162249166
• PubChem CID: 2815031

理论计算性质

• Acid pKa: 16.843914
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.7180681
• LogD (pH = 7.4): -3.0527163
• Log P: -0.339951
• 摩尔折射率: 74.6237 cm^3
• 极化性: 28.303358 Å^3
• 极化表面积: 101.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: H2O: ≥24 mg/mL; Methanol
• 外观: Off-White to Pale Pink Solid; white to tan powder
• 熔点: 146-148°C

安全信息

• 保存条件: -20°C Freezer
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 3
• 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
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C12H20N6O

详细说明

Sigma Aldrich - SML0060

Biochem/physiol Actions
NB001 is a selective orally active inhibitor of adenylyl cyclase 1 (AC1). The compound has an analgesic effect in animal models of neuropathic pain, without any apparent side effects.

Toronto Research Chemicals - A628913

Used for treatment of metabolic disorders such as: overweight, obesity, atherosclerosis, hypertension.