(1R)-2,3-dihydro-1H-inden-1-amine

• ChemBase编号: 87167
• 分子式: C9H11N
• 平均质量: 133.19034
• 单一同位素质量: 133.08914936
• SMILES: N[C@H]1c2ccccc2CC1
• Canonical SMILES: N[C@@H]1CCc2c1cccc2
• InChI: InChI=1S/C9H11N/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9H,5-6,10H2/t9-/m1/s1
• InChIKey: XJEVHMGJSYVQBQ-SECBINFHSA-N

名称和登记号

名称

• IUPAC标准名: (1R)-2,3-dihydro-1H-inden-1-amine
• IUPAC传统名: (1R)-2,3-dihydro-1H-inden-1-amine
• 别名: (R)-(-)-1-茚胺; (R)-(-)-1-氨基茚满; (1R)-2,3-Dihydro-1H-inden-1-amine; (R)-1-Aminoindan; (R)-1-Indanylamine; (R)-2,3-Dihydro-1-Indenamine; (R)-2,3-Dihydro-1H-inden-1-amine; R-(-)-1-Aminoindane; TV 136; [(1R)-2,3-Dihydro-1H-inden-1-yl]amine; (R)-1-Aminoindane, 90% ee; (1R)-1-Amino-2,3-dihydro-1H-indene; (1R)-(-)-1-Aminoindan 98%; (R)-(-)-1-Indanamine; (R)-(-)-1-Aminoindane; (1R)-2,3-dihydro-1H-inden-1-amine; (R)-(-)-1-AMINOINDAN

登记号

• CAS号: 10277-74-4
• MDL号: MFCD00216669
• Beilstein号: 3196204
• PubChem SID: 162074283; 24868174
• PubChem CID: 2733933

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -1.3644532
• LogD (pH = 7.4): -0.62883526
• Log P: 1.6432385
• 摩尔折射率: 42.1122 cm^3
• 极化性: 16.613792 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

• 溶解度: Chloroform; Methanol
• 外观: Clear Brown Oil
• 熔点: 15 °C(lit.); 15°C
• 沸点: 225°C; 96-97 °C/8 mmHg(lit.); 96-97°C/8mm
• 闪点: 201.2 °F; 94 °C; 94°C; 94°C(201°F)
• 密度: 1.038; 1.038 g/mL at 25 °C(lit.)
• 折射率: 1.5620; n20/D 1.562; n20/D 1.562(lit.)
• 比旋光度: [α]20/D -16.5±1.5°, c = 1.5% in methanol; [α]20/D -16.5°, c = 1.5 in methanol; -16.5 (c=1.5 in methanol)
• 疏水性(logP): 1.508

安全信息

• 保存条件: Refrigerator, Under Inert Atmosphere
• 保存注意事项: Air Sensitive; Irritant
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38; 36/37/38-51/53
• 安全公开号: 26-36-61; 26-37
• TSCA收录: 否
• GHS危险品标识: GHS07; GHS09
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335; H315-H319-H335-H411
• GHS警示性声明: P261-P273-P305 + P351 + P338; P280G-P305+P351+P338
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• 保存温度: 2-8°C

药理学性质

• 相关基因信息: human ... MAOA(4128), MAOB(4129)

产品相关信息

• 纯度: ≥98.0% (sum of enantiomers, GC); ≥98.5% (GC); 95%; 97%; 98%; 99%; ChiPros 99+%, ee 98+%
• 级别: produced by BASF; purum
• 光学纯度: enantiomeric excess: ≥98.5%
• Empirical Formula (Hill Notation): C9H11N

详细说明

Sigma Aldrich - 726737

包装
5, 25 g in glass bottle
法律信息
ChiPros is a registered trademark of BASF SE

Sigma Aldrich - 445347

包装
1 g in glass bottle

Sigma Aldrich - 08233

Other Notes
手性结构单元1

Toronto Research Chemicals - A611715

An intermediate of N-[1-(R)-Indanyl]adenosine as drug.

参考文献

• Desolms, S., et al.: J. Med. Chem., 46, 2973 (2003)