8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate

• ChemBase编号: 102247
• 分子式: C17H23NO3
• 平均质量: 289.36942
• 单一同位素质量: 289.1677936
• SMILES: CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1
• Canonical SMILES: OCC(c1ccccc1)C(=O)OC1CC2CCC(C1)N2C
• InChI: InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
• InChIKey: RKUNBYITZUJHSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate
• IUPAC传统名: @hyoscyamine; hyoscyamine
• 别名: DL-Hyoscyamine; Tropine tropate; endo-(±)-α-(Hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester; ATROPINE FREE BASE; HYOSCYAMINE HYDROCHLORIDE; [3(S)-endo]-α-(Hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester; L-Hyoscyamine

登记号

• CAS号: 101-31-5; 51-55-8
• EC号: 202-933-0; 200-104-8
• MDL号: MFCD00067306
• PubChem SID: 162088434
• PubChem CID: 3661

理论计算性质

• Acid pKa: 15.1457405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7801015
• LogD (pH = 7.4): -0.40574417
• Log P: 1.571241
• 摩尔折射率: 80.8164 cm^3
• 极化性: 32.034832 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: white powder
• 熔点: 114-116 °C

安全信息

• 保存条件: Room Temperature (15-30°C), Protect from light
• RTECS编号: CK0700000; NH0875000
• 欧盟危险性物质标志: 剧毒(Highly toxic) (T+)
• 联合国危险货物编号: 1544
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 2; III
• 澳大利亚Hazchem: 2X
• 危险公开号: 26/28; R:26/28
• 安全公开号: 24-45; S:25-45
• 欧盟危险货物分类: T2
• 欧盟危险识别号(EUHIN): 6.1B
• 美国ERG指导号: 151
• RID/ADR: UN 1544 6.1/PG 2
• 保存温度: -20°C; 2-8°C

产品相关信息

• 纯度: ≥98% (TLC)
• 级别: analytical standard
• Empirical Formula (Hill Notation): C17H23NO3

详细说明

MP Biomedicals - 02100813

Free Base
Crystalline
Reduces brain levels of acetylcholine.

MP Biomedicals - 05207726

MP Biomedicals Rare Chemical collection

Sigma Aldrich - H9002

Biochem/physiol Actions
Competitive antagonist at post-ganglionic synapses and on smooth muscle

Sigma Aldrich - 37021

Biochem/physiol Actions
Competitive antagonist at post-ganglionic synapses and on smooth muscle
Reconstitution
Dried down, 100 μg/mL after reconstitution with 1 mL of water