4,4-difluorocyclohexan-1-amine hydrochloride

• ChemBase编号: 13794
• 分子式: C6H12ClF2N
• 平均质量: 171.6159864
• 单一同位素质量: 171.06263351
• SMILES: NC1CCC(CC1)(F)F.Cl
• Canonical SMILES: NC1CCC(CC1)(F)F.Cl
• InChI: InChI=1S/C6H11F2N.ClH/c7-6(8)3-1-5(9)2-4-6;/h5H,1-4,9H2;1H
• InChIKey: QYJPFTAKVBDDPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-difluorocyclohexan-1-amine hydrochloride
• IUPAC传统名: 4,4-difluorocyclohexan-1-amine hydrochloride
• 别名: 4,4-二氟环己胺盐酸盐; 4,4-Difluorocyclohexylamine hydrochloride; 1-Amino-4,4-difluorocyclohexane hydrochloride; 4,4-Difluorocyclohexan-1-amine hydrochloride; (4,4-Difluorocyclohexyl)amine Hydrochloride; (4,4-Difluorocyclohexyl)ammonium Chloride; 4,4-Difluorocyclohexanamine Hydrochloride; 4,4-Difluorocyclohexylamine hydrochloride

登记号

• CAS号: 675112-70-6
• MDL号: MFCD06246881
• PubChem SID: 160977101
• PubChem CID: 23150669

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -2.3671286
• LogD (pH = 7.4): -2.07616
• Log P: 0.66066784
• 摩尔折射率: 31.5288 cm^3
• 极化性: 12.086794 Å^3
• 极化表面积: 26.02 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 106-107°C; 234 - 236°C; ca 295°C dec.
• 沸点: 45-47°C/12mm
• 疏水性(logP): 0.753

安全信息

• 保存注意事项: Hygroscopic; IRRITANT, MOISTURE SENSITIVE; Irritant/Moisture Sensitive/Store under Argon
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 95%; 97%; 98%

详细说明

Toronto Research Chemicals - D445720

Cyclohexyl-substituted pyrrolidinones and their use as inhibitors of 11-β-hydroxysteroid dehydrogenase 1.

参考文献

• Yeh., et al.: Bioorg. Med. Chem. Lett., 16, 5555 (2006)