(6R)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine

• ChemBase编号: 67272
• 分子式: C7H11N3S
• 平均质量: 169.24734
• 单一同位素质量: 169.06736837
• SMILES: s1c(nc2c1C[C@@H](CC2)N)N
• Canonical SMILES: N[C@@H]1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C7H11N3S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h4H,1-3,8H2,(H2,9,10)/t4-/m1/s1
• InChIKey: DRRYZHHKWSHHFT-SCSAIBSYSA-N

名称和登记号

名称

• IUPAC标准名: (6R)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
• IUPAC传统名: (6R)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
• 别名: (R)-4,5,6,7-Tetrahydrobenzo[d]thiazole-2,6-diamine; (6R)-4,5,6,7-Tetrahydro-2,6-benzothiazolediamine; (R)-2,6-Diamino-4,5,6,7-tetrahydrobenzothiazole; (R)-4,5,6,7-Tetrahydrobenzothiazole-2,6-diamine; (R)-N-Despropyl Pramipexole; (R)-4,5,6,7-Tetrahydro-benzothiazole-2,6-diamine

登记号

• CAS号: 106092-11-9
• MDL号: MFCD07369986
• PubChem SID: 162033008
• PubChem CID: 16743100

理论计算性质

• Acid pKa: 17.662903
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.6935387
• LogD (pH = 7.4): -1.9142622
• Log P: 0.45237193
• 摩尔折射率: 45.72 cm^3
• 极化性: 17.254498 Å^3
• 极化表面积: 64.93 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Off-White to Pale Beige Solid
• 熔点: >220°C (dec.)

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - D416835

(R)-Pramipexole (P700745) intermediate as dopamine autoreceptor agonist.

参考文献

• Cheng, Y., et al.: Biochem. Pharmacol., 22, 3099 (1973)
• Brandt, R., et al.: Biochem. Med. Metab. Biol., 37, 34 (1973)
• Adang, A., et al.: Bioorg. Med. Chem. Lett., 8, 3603 (1973)
• Burgey, C., et al.: J. Med. Chem., 46, 461 (1973)