tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate

• ChemBase编号: 66522
• 分子式: C9H17NO3
• 平均质量: 187.23618
• 单一同位素质量: 187.12084341
• SMILES: N1(C[C@H](CC1)O)C(=O)OC(C)(C)C
• Canonical SMILES: O[C@H]1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C9H17NO3/c1-9(2,3)13-8(12)10-5-4-7(11)6-10/h7,11H,4-6H2,1-3H3/t7-/m0/s1
• InChIKey: APCBTRDHCDOPNY-ZETCQYMHSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate
• IUPAC传统名: tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate
• 别名: (S)-(+)-1-Boc-3-羟基吡咯烷; (S)-1-Boc-3-羟基吡咯烷; (S)-N-(叔丁氧羰基)-(+)-3-吡咯烷醇; (S)-1-N-叔丁氧羰基-3-羟基吡咯烷; (S)-(+)-1-Boc-3-pyrrolidinol; (S)-(+)-1-tert-Butoxycarbonyl-3-hydroxypyrrolidine; (S)-(+)-1-Boc-3-hydroxypyrrolidine; (S)-1-Boc-3-hydroxypyrrolidine; (S)-1-Boc-3-pyrrolidinol; (3S)-1-(tert-Butoxycarbonyl)-3-hydroxypyrrolidine; tert-Butyl (3S)-3-hydroxypyrrolidine-1-carboxylate; (3S)-3-Hydroxypyrrolidine, N-BOC protected; tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate; (S)-N-(tert-Butoxycarbonyl)-(+)-3-pyrrolidinol; (S)-(+)-N-Boc-3-pyrrolidinol; (R)-3-Hydroxy-pyrrolidine-1-carboxylic acid tert-butyl ester; (S)-(+)-N-Boc-3-pyrrolidinol

登记号

• CAS号: 101469-92-5; 103057-44-9
• MDL号: MFCD01317839
• Beilstein号: 6271108
• PubChem SID: 24845975; 162032260; 24882649
• PubChem CID: 854055

理论计算性质

• Acid pKa: 14.823066
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.34841445
• LogD (pH = 7.4): 0.34841442
• Log P: 0.34841445
• 摩尔折射率: 48.5474 cm^3
• 极化性: 19.142935 Å^3
• 极化表面积: 49.77 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: 57-59 °C; 60 - 62°C; 60-64 °C(lit.); 62-65°C; 62-65°C
• 比旋光度: [α]/D +26±1° in ethanol; [α]20/D +26°, c = 1% in methanol; +28 (c=1 in methanol)
• 疏水性(logP): 1.048

安全信息

• 保存注意事项: Harmful/Irritant; IRRITANT
• 欧盟危险性物质标志: 有毒(Toxic) (T); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 25-37/38-41; 36/37/38
• 安全公开号: 26-37; 26-39-45
• TSCA收录: false; 否
• GHS危险品标识: GHS05; GHS06; GHS07
• GHS警示词: Danger
• GHS危险声明: H301-H315-H318-H335; H315-H319-H335
• GHS警示性声明: P261-P280-P301 + P310-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

产品相关信息

• 纯度: ≥98.0% (GC); 95%; 95+%; 97%; 98%; 99%, ee 99%
• 级别: purum
• Empirical Formula (Hill Notation): C9H17NO3

详细说明

Sigma Aldrich - 634786

Application
用于合成烟碱型乙酰胆碱受体配体。1
包装
1, 5 g in glass bottle

参考文献

• Product of Toray Industries, Inc.