(1S)-1,2,3,4-tetrahydronaphthalen-1-amine

• ChemBase编号: 68682
• 分子式: C10H13N
• 平均质量: 147.21692
• 单一同位素质量: 147.10479942
• SMILES: [C@@H]1(CCCc2ccccc12)N
• Canonical SMILES: N[C@H]1CCCc2c1cccc2
• InChI: InChI=1S/C10H13N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10H,3,5,7,11H2/t10-/m0/s1
• InChIKey: JRZGPXSSNPTNMA-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (1S)-1,2,3,4-tetrahydronaphthalen-1-amine
• IUPAC传统名: (1S)-1,2,3,4-tetrahydronaphthalen-1-amine
• 别名: (S)-(+)-1-氨基四氢化萘; (S)-(+)-1,2,3,4-四氢-1-萘胺; (S)-1,2,3,4-Tetrahydro-1-naphthylamine; (S)-1,2,3,4-Tetrahydronaphthalen-1-amine; (S)-(+)-1,2,3,4-Tetrahydro-1-naphthylamine; (S)-(+)-1-Aminotetralin; (S)-1,2,3,4-Tetrahydro-1-naphthalenamine; (S)-1,2,3,4-Tetrahydro-1-naphthylamine; (1S)-1,2,3,4-Tetrahydro-1-naphthalenylamine; (S)-(+)-1,2,3,4-Tetrahydro-1-aminonaphthalene; (1S)-1,2,3,4-Tetrahydronaphthalen-1-amine; S-(+)-1-Aminotetrahydronaphthalene; (S)-1-Amino-1,2,3,4-tetrahydronaphthalene; (S)-(+)-1-AminoTetralin®; (S)-(+)-1-Aminotetraline; (S)-(+)-1,2,3,4-Tetrahydro-1-naphthylamine

登记号

• CAS号: 23357-52-0
• EC号: 000-000-0
• MDL号: MFCD00671630
• Beilstein号: 2360279
• PubChem SID: 24885002; 162034412
• PubChem CID: 7058074

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.92047
• LogD (pH = 7.4): -0.19281884
• Log P: 2.0878072
• 摩尔折射率: 46.7132 cm^3
• 极化性: 18.460941 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

• 沸点: 118-120°C/8mm; 250 °C
• 闪点: >110°C(230°F)
• 密度: 1.010 g/mL at 25 °C; 1.035
• 折射率: 1.5645; n20/D 1.565

安全信息

• 保存注意事项: Air Sensitive; IRRITANT
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 环境危害性(Nature polluting) (N); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 2735
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 34-51/53; 36/37/38
• 安全公开号: 26-36/37/39-45-61; 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS05; GHS07; GHS09
• GHS警示词: Danger
• GHS危险声明: H314; H314-H411; H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P273-P280-P305 + P351 + P338-P310; P280-P305 + P351 + P338-P310
• 个人保护装置: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2735 8/PG 3

产品相关信息

• 纯度: ≥98.5% (GC); 95+%; 97%; 98%; 99%; ChiPros® 99+%, ee 99%
• 级别: produced by BASF
• 光学纯度: enantiomeric excess: ≥98.5%
• 线性分子式: (C10H11)NH2

详细说明

Sigma Aldrich - 668796

包装
5, 25 g in glass bottle
法律信息
Tetralin 注册商标 Sigma-Aldrich Co. LLC

Sigma Aldrich - 726540

包装
25, 100 g in glass bottle
法律信息
Tetralin 注册商标 Sigma-Aldrich Co. LLC

Toronto Research Chemicals - A629950

A chiral amine derivative used in studies of real-time chiral discrimination of enantiomers as well as in studies of kinetic resolution of chiral amines with ω-transaminase using an enzyme-membrane reactor.

参考文献

• Su, W.C. et al.: Biosens. Bioelec., 25, 488 (2009)
• Shin, J. et al.: Biotech. Bioeng., 73, 179 (2009)