6-bromo-N-(prop-2-en-1-yl)quinazolin-4-amine

• ChemBase编号: 154014
• 分子式: C11H10BrN3
• 平均质量: 264.1212
• 单一同位素质量: 263.00580934
• SMILES: C=CCNc1c2cc(ccc2ncn1)Br
• Canonical SMILES: C=CCNc1ncnc2c1cc(Br)cc2
• InChI: InChI=1S/C11H10BrN3/c1-2-5-13-11-9-6-8(12)3-4-10(9)14-7-15-11/h2-4,6-7H,1,5H2,(H,13,14,15)
• InChIKey: BCPOLXUSCUFDGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-bromo-N-(prop-2-en-1-yl)quinazolin-4-amine
• IUPAC传统名: 6-bromo-N-(prop-2-en-1-yl)quinazolin-4-amine
• 别名: 6-Bromo-N-2-propenyl-4-quinazolinamine; SMER28

登记号

• CAS号: 307538-42-7
• MDL号: MFCD02166825
• PubChem SID: 162248153
• PubChem CID: 1560402

理论计算性质

• Acid pKa: 18.91125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9810452
• LogD (pH = 7.4): 2.992157
• Log P: 2.9923007
• 摩尔折射率: 66.0933 cm^3
• 极化性: 25.153282 Å^3
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: >20 mg/mL; H2O: insoluble
• 外观: 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: 37/38-41
• 安全公开号: 26-36/37
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H315-H318-H335
• GHS警示性声明: P261-P280-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: >99% (HPLC)
• Empirical Formula (Hill Notation): C11H10BrN3

详细说明

Sigma Aldrich - S8197

Biochem/physiol Actions
SMER28 is a small molecule modulator of mammalian autophagy; enhances A53T alpha-synuclein clearance in PC-12 cells independent of rapamycin treatment; appears to act independent of the mTOR pathway, but combined treatment with saturating rapamycin concentration enhances the effect of either compound alone on A53T alpha-synuclein clearance; autophagy inducers may prove useful in the treatment of neurodegenerative and infectious diseases and cancer.