(2R,3R)-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine hydrate dihydrochloride

• ChemBase编号: 154714
• 分子式: C19H28Cl2N2O2
• 平均质量: 387.34382
• 单一同位素质量: 386.15278351
• SMILES: COc1ccccc1CN[C@@H]1CCCN[C@@H]1c1ccccc1.O.Cl.Cl
• Canonical SMILES: COc1ccccc1CN[C@@H]1CCCN[C@@H]1c1ccccc1.O.Cl.Cl
• InChI: InChI=1S/C19H24N2O.2ClH.H2O/c1-22-18-12-6-5-10-16(18)14-21-17-11-7-13-20-19(17)15-8-3-2-4-9-15;;;/h2-6,8-10,12,17,19-21H,7,11,13-14H2,1H3;2*1H;1H2/t17-,19-;;;/m1.../s1
• InChIKey: KBQMYQWHOPCSMG-ONBPXQNSSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine hydrate dihydrochloride
• IUPAC传统名: (2R,3R)-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine hydrate dihydrochloride
• 别名: (2R,3R)-N-[(2-Methoxyphenyl)methyl]-2-phenyl-3-piperidinamine dihydrochloride hydrate; (-)-CP 99994 dihydrochloride hydrate; CP-100263 dihydrochloride hydrate

登记号

• MDL号: MFCD18632542
• PubChem SID: 162248852
• PubChem CID: 71311950

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.57994485
• LogD (pH = 7.4): 1.5354838
• Log P: 3.2593248
• 摩尔折射率: 89.9876 cm^3
• 极化性: 35.862873 Å^3
• 极化表面积: 33.29 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: ≥5 mg/mL
• 外观: white to off-white solid

安全信息

• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N)
• 联合国危险货物编号: 3077
• 德国WGK号: 3
• 联合国危险货物等级: 9
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 36/37/38-50
• 安全公开号: 26-61
• GHS危险品标识: GHS07; GHS09
• GHS警示词: Warning
• GHS危险声明: H315-H319-H400
• GHS警示性声明: P273-P305 + P351 + P338
• RID/ADR: UN 3077 9/PG 3
• 保存温度: room temp

产品相关信息

• 纯度: ≥97% (HPLC)
• Empirical Formula (Hill Notation): C19H24N2O·2HCl

详细说明

Sigma Aldrich - PZ0136

Biochem/physiol Actions
CP-100263 is an NK-1 neurokinin receptor antagonist.
Legal Information
Sold for research purposes under agreement from Pfizer Inc.