[1-(2H-1,3-benzodioxol-5-yl)butan-2-yl](methyl)amine hydrochloride

• ChemBase编号: 131208
• 分子式: C12H18ClNO2
• 平均质量: 243.72982
• 单一同位素质量: 243.1026065
• SMILES: CCC(Cc1ccc2c(c1)OCO2)NC.Cl
• Canonical SMILES: CCC(Cc1ccc2c(c1)OCO2)NC.Cl
• InChI: InChI=1S/C12H17NO2.ClH/c1-3-10(13-2)6-9-4-5-11-12(7-9)15-8-14-11;/h4-5,7,10,13H,3,6,8H2,1-2H3;1H
• InChIKey: LFXXIXAVEJVYGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2H-1,3-benzodioxol-5-yl)butan-2-yl](methyl)amine hydrochloride
• IUPAC传统名: methylbenzodioxolylbutanamine hydrochloride
• 别名: (±)-N-Methyl-1,3-benzodioxole-5-butanamine hydrochloride; MBDB hydrochloride; (±)-N-Methyl-1-(3,4-methylenedioxyphenyl)-2-butanamine hydrochloride; α-Ethyl-N-methyl-1,3-benzodioxole-5-ethanamine Hydrochloride; MDBD Hydrochloride; N-Methyl-1-(1,3-benzodioxol-5-yl)-2-aminobutane Hydrochloride; N-Methyl-1-(1,3-benzodioxol-5-yl)-2-butylamine Hydrochloride; N-Methyl-1-(3,4-methylenedioxyphenyl)-2-butanamine Hydrochloride; N-Methyl-1-(1,3-benzodioxol-5-yl)-2-butanamine Hydrochloride

登记号

• CAS号: 128767-12-4
• MDL号: MFCD00274059
• PubChem SID: 162225486
• PubChem CID: 14545215

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.84691054
• LogD (pH = 7.4): -0.33816764
• Log P: 2.3825867
• 摩尔折射率: 58.7707 cm^3
• 极化性: 23.445614 Å^3
• 极化表面积: 30.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: H2O: soluble
• 外观: white solid

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2811
• 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
• 危险公开号: 20/21/22
• 安全公开号: 36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H312-H332
• GHS警示性声明: P280
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2811 6.1/PG 2
• 毒品管制信息: USDEA Schedule I; Home Office Schedule 1; stupéfiant; kontrollierte Droge in Deutschland; regulated under CDSA - not available from Sigma-Aldrich Canada

详细说明

Sigma Aldrich - M200

Biochem/physiol Actions
Non-hallucinogenic; CNS stimulant. Analog of MDMA

Toronto Research Chemicals - M265085

MBDB ia an analog of MDMA (M303985). MBDB is the N-methylated derivative of BDB (B198900), a hallucinogenic Phenylethylamine derivative. BDB is more potent than MBDB. MBDB is a CNS stimulant.

参考文献

• Johnson., M.P., et al.: Eur. J. Pharmacol., 200, 9 (1991)
• Li, Q., et al.: J. Pharmacol. Exp. Ther., 279, 1261 (1991)