6-(dimethylamino)-4,4-diphenylheptan-3-one hydrochloride

• ChemBase编号: 131219
• 分子式: C21H28ClNO
• 平均质量: 345.90612
• 单一同位素质量: 345.1859422
• SMILES: CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1.Cl
• Canonical SMILES: CCC(=O)C(c1ccccc1)(c1ccccc1)CC(N(C)C)C.Cl
• InChI: InChI=1S/C21H27NO.ClH/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,17H,5,16H2,1-4H3;1H
• InChIKey: FJQXCDYVZAHXNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(dimethylamino)-4,4-diphenylheptan-3-one hydrochloride
• IUPAC传统名: methadone hydrochloride
• 别名: 6-Dimethylamino-4,4-diphenylheptan-3-one hydrochloride; (±)-Methadone hydrochloride; 6-(Dimethylamino)-4,4-diphenyl-3-heptanone Hydrochloride; (+/-)-Methadone Hydrochloride; AN 148; Adanon; Depridol; Diaminon Hydrochloride; Methadose; Miadone; Moheptan; rac Methadone Hydrochloride

登记号

• CAS号: 1095-90-5
• EC号: 214-140-7
• MDL号: MFCD00058014
• PubChem SID: 24896546; 162225497
• PubChem CID: 14184

理论计算性质

• Acid pKa: 18.780819
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7526444
• LogD (pH = 7.4): 3.2887921
• Log P: 5.0071716
• 摩尔折射率: 97.2689 cm^3
• 极化性: 38.16956 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; H2O: >50 mg/mL, clear, colorless to yellow; Methanol; Water
• 外观: White Solid; white to off-white powder
• 熔点: 232-234°C

安全信息

• 保存条件: Controlled Substance, -20°C Freezer
• RTECS编号: MJ6300000
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 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: 25
• 安全公开号: 45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H300
• GHS警示性声明: P264-P301 + P310
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2
• 毒品管制信息: USDEA Schedule II; Home Office Schedule 2; stupéfiant; kontrollierte Droge in Deutschland; regulated under CDSA - not available from Sigma-Aldrich Canada

产品相关信息

• 纯度: ≥98% (TLC)

详细说明

Sigma Aldrich - M0267

Biochem/physiol Actions
μ opioid receptor agonist that desensitizes both the μ opioid receptor and the δ opioid receptor on chronic exposure; narcotic analgesic, characterized by a gradual onset of action and prolonged, milder withdrawal; may also block L-type calcium channels independently of its effects on opioid receptors.

Toronto Research Chemicals - M225865

Controlled substance (opiate). Used in treatment of opioid dependence.

参考文献

• Bishara, R.H., et al.: Anal. Profiles Drug Subs., 3, 365 (1974)
• Senay, E.C., et al.: Int. J. Addict., 20, 803 (1974)
• Inturrisi, C.E., et al.: Clin. Pharmacol. Ther., 41, 392 (1974)
• Sees, K.L., et al.: J. Am. Med. Assoc., 283, 1303 (1974)