2H-1,3-benzodioxol-5-ylmethanamine

• ChemBase编号: 89328
• 分子式: C8H9NO2
• 平均质量: 151.16256
• 单一同位素质量: 151.06332853
• SMILES: O1c2c(ccc(c2)CN)OC1
• Canonical SMILES: NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C8H9NO2/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3H,4-5,9H2
• InChIKey: ZILSBZLQGRBMOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2H-1,3-benzodioxol-5-ylmethanamine
• IUPAC传统名: 2H-1,3-benzodioxol-5-ylmethanamine
• 别名: 3,4-亚甲二氧基苯甲胺; 3,4-亚甲二氧基苄胺; 3,4-亚甲二氧基苯甲胺; 胡椒基胺; 3,4-(Methylenedioxy)benzylamine; 3,4-(Methylenedioxy)benzylamine; (1,3-Benzodioxol-5-yl)methylamine; Piperonylamine; 5-(Aminomethyl)-1,3-benzodioxole 97%; 1,3-benzodioxol-5-ylmethylamine; 1,3-Benzodioxole-5-methylamine; Piperonylamine; benzo[d][1,3]dioxol-5-ylmethanamine; 3,4-METHYLENEDIOXYBENZYLAMINE; 1,3-Benzodioxole-5-methanamine; (Benzo[d][1,3]dioxol-5-yl)methanamine; 1,3-Benzodioxol-5-ylmethanamine; 1,3-Benzodioxol-5-ylmethylamine; 1-(1,3-Benzodioxol-5-yl)methanamine; 1-(Aminomethyl)-3,4-(methylenedioxy)benzene; 3,4-Methylenedioxyphenylmethylamine; 5-Aminomethyl-1,3-benzodioxole; NSC 75851; [(Benzo[d][1,3]dioxol-5-yl)methyl]amine; [(Benzodioxol-5-yl)methyl]amine; Piperonylamine

登记号

• CAS号: 2620-50-0
• EC号: 220-056-1
• MDL号: MFCD00005840
• Beilstein号: 136996
• PubChem SID: 24898573; 162076208
• PubChem CID: 75799

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2550833
• LogD (pH = 7.4): -1.2397192
• Log P: 0.7222477
• 摩尔折射率: 40.2983 cm^3
• 极化性: 16.154884 Å^3
• 极化表面积: 44.48 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

• 沸点: 136-137°C/11mm; 138-139 °C/13 mmHg(lit.); 138-139°C/13mm
• 闪点: >110°C(230°F); 110 °C; 110°C; 230 °F
• 密度: 1.214; 1.214 g/mL at 25 °C(lit.)
• 折射率: 1.5650; n20/D 1.564(lit.); n20/D 1.565

安全信息

• 保存注意事项: Irritant
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: UN2735
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): III
• 危险公开号: 34; 36/37/38
• 安全公开号: 26-36; 26-36/37/39-45
• TSCA收录: 否
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Warning
• GHS危险声明: H314; H315-H319-H335
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P305 + P351 + P338
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: ≥97.0% (GC); 97%
• 级别: purum
• Empirical Formula (Hill Notation): C8H9NO2

详细说明

MP Biomedicals - 05216972

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P49503

包装
25 g in glass bottle

Toronto Research Chemicals - P490100

Piperonylamine is a metabolite of dopamine analogs.

参考文献

• Goodwin, B.L., et al.: Xenobiotica, 24, 129 (1994)