tert-butyl (2R)-2-cyanopyrrolidine-1-carboxylate

• ChemBase编号: 89125
• 分子式: C10H16N2O2
• 平均质量: 196.24624
• 单一同位素质量: 196.12117776
• SMILES: N1(CCC[C@@H]1C#N)C(=O)OC(C)(C)C
• Canonical SMILES: N#C[C@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H16N2O2/c1-10(2,3)14-9(13)12-6-4-5-8(12)7-11/h8H,4-6H2,1-3H3/t8-/m1/s1
• InChIKey: MDMSZBHMBCNYNO-MRVPVSSYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (2R)-2-cyanopyrrolidine-1-carboxylate
• IUPAC传统名: tert-butyl (2R)-2-cyanopyrrolidine-1-carboxylate
• 别名: (R)-(+)-1-Boc-2-吡咯烷甲腈; (R)-N-BOC-2-pyrrolidinonitrile; (2R)-2-Cyanopyrrolidine, N-BOC protected; (R)-1-Boc-2-Cyanopyrrolidine; (S)-(-)-1-Boc-pyrrolidine-2-carbonitrile; (S)-(-)-1-Boc-2-cyanopyrrolidine; 1-Boc-2-Cyanopyrrolidine; (R)-(+)-1-Boc-2-pyrrolidinecarbonitrile

登记号

• CAS号: 228244-20-0; 228244-04-0; 144688-70-0
• MDL号: MFCD01861225; MFCD01861224; MFCD06411382
• PubChem SID: 162076009; 24883518
• PubChem CID: 2756788

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2440006
• LogD (pH = 7.4): 1.2440006
• Log P: 1.2440006
• 摩尔折射率: 52.0387 cm^3
• 极化性: 20.195545 Å^3
• 极化表面积: 53.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 32-36 °C(lit.); 32-36°C; 33-36°C
• 闪点: >110 °C; >110°C; >230 °F; 110°C(230°F)
• 比旋光度: [α]20/D +105°, c = 1% in chloroform; +105 (c=1 in chloroform)

安全信息

• 保存注意事项: Irritant; Moisture & Light Sensitive
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22-36/37/38; 22-36/37/38-43
• 安全公开号: 26-36/37/39; 9-26-36/37-60
• TSCA收录: 否
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H301-H311-H332-H315-H319-H335; H302-H315-H317-H319-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P361-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

• 纯度: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C10H16N2O2

详细说明

Sigma Aldrich - 647233

包装
1, 5 g in glass bottle