1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrochloride

• ChemBase编号: 106056
• 分子式: C16H18ClNO2
• 平均质量: 291.77262
• 单一同位素质量: 291.1026065
• SMILES: Cl.Oc1c(O)cc2C(CNCCc2c1)c1ccccc1
• Canonical SMILES: Oc1cc2CCNCC(c2cc1O)c1ccccc1.Cl
• InChI: InChI=1S/C16H17NO2.ClH/c18-15-8-12-6-7-17-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11;/h1-5,8-9,14,17-19H,6-7,10H2;1H
• InChIKey: YEWHJCLOUYPAOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrochloride
• IUPAC传统名: 1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrochloride
• 别名: (±)-1-Phenyl-2,3,4,5-tetrahydro-(1H)-3-benzazepine-7,8-diol hydrochloride; (±)-SKF-38393 hydrochloride; (±)-SKF-38393 HYDROCHLORIDE

登记号

• CAS号: 81702-43-4; 62717-42-4
• MDL号: MFCD00069248
• PubChem SID: 24277907; 162087679
• PubChem CID: 147514

理论计算性质

• 摩尔折射率: 75.899 cm^3
• 极化性: 29.1427 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 10.280201
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.4610166
• LogD (pH = 7.4): 0.31943345
• Log P: 1.880455

分子性质

理化性质

• 溶解度: aqueous base: soluble (unstable); H2O: >5 mg/mL
• 外观: white crystalline

安全信息

• 保存条件: desiccated; protect from light; Room Temperature (15-30°C), Protect from light
• 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: 22-26-36
• 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

药理学性质

• 相关基因信息: human ... DRD1(1812)

产品相关信息

• 纯度: ≥98% (HPLC)

详细说明

MP Biomedicals - 02198744

Hydrochloride
D₁ Dopamine receptor agonist.

Sigma Aldrich - D047

Biochem/physiol Actions
D1 Dopamine receptor agonist.
Caution
This material is hygroscopic. Air-sensitive. Light-sensitive.