[(2R,4R,7R)-6-methyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-4-yl]methanol

• ChemBase编号: 138330
• 分子式: C16H20N2O
• 平均质量: 256.3428
• 单一同位素质量: 256.15756327
• SMILES: CN1C[C@@H](C[C@H]2[C@H]1Cc1c[nH]c3c1c2ccc3)CO
• Canonical SMILES: OC[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3
• InChI: InChI=1S/C16H20N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-4,7,10,13,15,17,19H,5-6,8-9H2,1H3/t10-,13-,15-/m1/s1
• InChIKey: UFKTZIXVYHGAES-WDBKCZKBSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,4R,7R)-6-methyl-6,11-diazatetracyclo[7.6.1.0^2,^7.0^1^2,^1^6]hexadeca-1(16),9,12,14-tetraen-4-yl]methanol
• IUPAC传统名: [(2R,4R,7R)-6-methyl-6,11-diazatetracyclo[7.6.1.0^2,^7.0^1^2,^1^6]hexadeca-1(16),9,12,14-tetraen-4-yl]methanol
• 别名: 6-甲基麦角灵-8β-甲醇; 9,10-二氢麦角醇; 6-Methylergoline-8β-methanol; 9,10-Dihydrolysergol; 6-Methyl-ergoline-8-methanol; α-Dihydro-lysergol; α-Dihydrolysergol; 8α,9-Dihydroelymoclavine; Dihydrolysergol I; LY 60722; 9,10-Dihydrolysergol

登记号

• CAS号: 18051-16-6
• MDL号: MFCD00134437
• PubChem SID: 162232586
• PubChem CID: 5274124

理论计算性质

• Acid pKa: 15.4252
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.2352178
• LogD (pH = 7.4): 0.49929196
• Log P: 1.7075809
• 摩尔折射率: 77.0645 cm^3
• 极化性: 30.833406 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dimethyl Sulfoxide; Ethanol (hot); Methanol (hot)
• 外观: White to Off-White Solid
• 熔点: >265°C (dec)

安全信息

• 保存条件: -20°C Freezer
• 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: 26-37/39
• 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

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C16H20N2O
• 分类: Genuine Natural Compounds

详细说明

Toronto Research Chemicals - D449150

A O-acylated derivative of Lysergol and Dehydrolysergol-I; partial agonist and antagonist at 5-HT2A, 5-HT2C and 5-HT1B receptors, and at α1-andrenergic receptors.

参考文献

• Pertz, H.H., et al.: J. Pharm. Pharmacol., 51, 319 (1999)