(2S)-1-[(tert-butoxy)carbonyl]-4-oxopiperidine-2-carboxylic acid

• ChemBase编号: 52575
• 分子式: C11H17NO5
• 平均质量: 243.25638
• 单一同位素质量: 243.11067265
• SMILES: C1CN([C@@H](CC1=O)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C1CCN([C@@H](C1)C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H17NO5/c1-11(2,3)17-10(16)12-5-4-7(13)6-8(12)9(14)15/h8H,4-6H2,1-3H3,(H,14,15)/t8-/m0/s1
• InChIKey: GPBCBXYUAJQMQM-QMMMGPOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[(tert-butoxy)carbonyl]-4-oxopiperidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-(tert-butoxycarbonyl)-4-oxopiperidine-2-carboxylic acid
• 别名: (2S)-1-Boc-4-氧代哌可酸; (S)-1-Boc-4-氧代哌啶-2-羧酸; 1-(tert-Butoxycarbonyl)-4-oxopiperidine-2-carboxylic acid; (2S)-1-Boc-4-oxopipecolic acid; (S)-1-Boc-4-oxopiperidine-2-carboxylic acid; (S)-1-(tert-Butoxycarbonyl)-4-oxopiperidine-2-carboxylic acid; (S)-1-Boc-4-oxopipecolic acid; (S)-(-)-1-Boc-4-oxopiperidine-2-carboxylic acid; (2S)-4-Oxopiperidine-2-carboxylic acid, N-BOC protected; (2S)-1-(tert-Butoxycarbonyl)-4-oxopiperidine-2-carboxylic acid

登记号

• CAS号: 198646-60-5
• MDL号: MFCD01861764; MFCD03094867
• PubChem SID: 24884848; 162057338
• PubChem CID: 10857681

理论计算性质

• Acid pKa: 3.7757654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.96238786
• LogD (pH = 7.4): -2.510127
• Log P: 0.7632175
• 摩尔折射率: 57.9938 cm^3
• 极化性: 22.90177 Å^3
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 121-125 °C; 121-125°C; 121-126°C
• 比旋光度: [α]22/D -18.5°, c = 1 in chloroform; -22 (c=1 in chloroform)

安全信息

• 保存注意事项: Air & Moisture Sensitive; IRRITANT; Irritant/Air Sensitive/Moisture Sensitive/Store under Argon
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36
• 安全公开号: 26; 26-60
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H319
• GHS警示性声明: P280-P264-P305+P351+P338-P337+P313; P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95%; 95+%
• Empirical Formula (Hill Notation): C11H17NO5

详细说明

Sigma Aldrich - 676322

包装
1 g in glass bottle