(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide hydrochloride

• ChemBase编号: 154258
• 分子式: C15H23ClN2O
• 平均质量: 282.80892
• 单一同位素质量: 282.14989105
• SMILES: CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)c1ccccc1.Cl
• Canonical SMILES: NC[C@H]1C[C@@]1(c1ccccc1)C(=O)N(CC)CC.Cl
• InChI: InChI=1S/C15H22N2O.ClH/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12;/h5-9,13H,3-4,10-11,16H2,1-2H3;1H/t13-,15+;/m1./s1
• InChIKey: XNCDYJFPRPDERF-PBCQUBLHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide hydrochloride
• IUPAC传统名: milnacipran hydrochloride
• 别名: (1R,2S)-rel-2-(Aminomethyl)-N,N-diethyl-1-phenylcyclopropanecarboxamide monohydrochloride; F 2207; Midalcipran; Toledomin; Milnacipran hydrochloride; (1R,2S)-2-(Aminomethyl)-N,N-diethyl-1-phenylcyclopropanecarboxamide Hydrochloride; Levomilnacipran; Savella; cis-(-)-Milnacipran Hydrochloride; (1R-cis)-Milnacipran Hydrochloride

登记号

• CAS号: 101152-94-7; 175131-61-0
• MDL号: MFCD00901293
• PubChem SID: 162248397
• PubChem CID: 163701

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.5899252
• LogD (pH = 7.4): -0.91125065
• Log P: 1.4217067
• 摩尔折射率: 73.8095 cm^3
• 极化性: 28.916954 Å^3
• 极化表面积: 46.33 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

• 溶解度: H2O: soluble19 mg/mL
• 外观: white solid

安全信息

• RTECS编号: GZ1014010
• 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): 3
• 危险公开号: 22
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301
• GHS警示性声明: P301 + P310
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• 简要说明: Store with desiccants
• Empirical Formula (Hill Notation): C15H22N2O · HCl

详细说明

Sigma Aldrich - M1318

Biochem/physiol Actions
Serotonin and norepinephrine reuptake inhibitor (SNRI)

Toronto Research Chemicals - M344590

The (1R-cis)-enatiomer of Milnacipran (M344600). A selective norepinephrine and serotonin reuptake inhibitor approved for the management of fibromyalgia.

参考文献

• Moret, C. et al.: Neuropharmacology, 24, 1211 (1985)
• Palmier, C. et al.: Eur. J. Clin. Pharmacol., 37, 235 (1985)
• Spencer, C.M. et al.: Drugs, 56, 405 (1985)