(1R,3S)-3-(adamantan-1-yl)-1-(aminomethyl)-3,4-dihydro-1H-2-benzopyran-5,6-diol hydrate hydrochloride

• ChemBase编号: 155379
• 分子式: C20H30ClNO4
• 平均质量: 383.9095
• 单一同位素质量: 383.18633613
• SMILES: c1cc(c(c2c1[C@@H](O[C@@H](C2)C12CC3CC(C1)CC(C3)C2)CN)O)O.O.Cl
• Canonical SMILES: NC[C@@H]1O[C@@H](Cc2c1ccc(c2O)O)C12CC3CC(C2)CC(C1)C3.O.Cl
• InChI: InChI=1S/C20H27NO3.ClH.H2O/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20;;/h1-2,11-13,17-18,22-23H,3-10,21H2;1H;1H2/t11?,12?,13?,17-,18-,20?;;/m0../s1
• InChIKey: KNACNUUSUYTFDY-LIWDBWMRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-(adamantan-1-yl)-1-(aminomethyl)-3,4-dihydro-1H-2-benzopyran-5,6-diol hydrate hydrochloride
• IUPAC传统名: (1R,3S)-3-(adamantan-1-yl)-1-(aminomethyl)-3,4-dihydro-1H-2-benzopyran-5,6-diol hydrate hydrochloride
• 别名: (-)-(1R,3S)-3-Adamantyl-1-(aminomethyl)-3,4-dihydro-5,6-dihydroxy-1H-2-benzopyran hydrochloride hydrate; A-77636 hydrochloride hydrate

登记号

• CAS号: 145307-34-2(anhydrous)
• PubChem SID: 24277883; 162249517
• PubChem CID: 68671454

理论计算性质

• Acid pKa: 9.540895
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.122662
• LogD (pH = 7.4): 1.4239244
• Log P: 2.5734036
• 摩尔折射率: 92.3712 cm^3
• 极化性: 36.538227 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: H2O: >10 mg/mL
• 外观: white to off-white solid

安全信息

• 保存条件: desiccated; protect from light
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

药理学性质

• 相关基因信息: human ... DRD1(1812)

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C20H27NO3 · HCl · xH2O

详细说明

Sigma Aldrich - A255

Biochem/physiol Actions
Potent, orally active D1 dopamine receptor agonist.
Caution
Hygroscopic, photosensitive, and oxygen-sensitive. Solutions should be freshly prepared.
Legal Information
Manufactured and sold under exclusive license from Abbott Laboratories.