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

• ChemBase编号: 39476
• 分子式: C11H19NO4
• 平均质量: 229.27286
• 单一同位素质量: 229.13140809
• SMILES: C1CN([C@@H](CC1)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-7-5-4-6-8(12)9(13)14/h8H,4-7H2,1-3H3,(H,13,14)/t8-/m0/s1
• InChIKey: JQAOHGMPAAWWQO-QMMMGPOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[(tert-butoxy)carbonyl]piperidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-(tert-butoxycarbonyl)piperidine-2-carboxylic acid
• 别名: (S)-1-Boc-哌啶-2-羧酸; (S)-(-)-1-(叔丁氧羰基)-2-哌啶羧酸; N-Boc-L-哌啶-2-羧酸; N-Boc-L-哌啶-2-甲酸; (S)-(-)-1-(tert-Butoxycarbonyl)-2-piperidinecarboxylic acid; (S)-1-Boc-piperidine-2-carboxylic acid; N-Boc-L-pipecolinic acid; Boc-Pip-OH; Boc-(S)-(-)-piperidine-2-carboxylic acid; D-Pipecolinic acid, N-BOC protected; (2R)-1-(tert-Butoxycarbonyl)piperidine-2-carboxylic acid; (2R)-Piperidine-2-carboxylic acid, N-BOC protected; Boc-Pip-OH; N-Boc-L-pipecolinic acid; (2S)-1-[(tert-butoxy)carbonyl]piperidine-2-carboxylic acid; (S)-1-Boc-Piperidine-2-carboxylic acid

登记号

• CAS号: 28697-17-8; 26250-84-0
• MDL号: MFCD00237380; MFCD00151904
• Beilstein号: 480024; 3652038
• PubChem SID: 161002783; 24849545; 24873883
• PubChem CID: 688617

理论计算性质

• Acid pKa: 4.048332
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.16748306
• LogD (pH = 7.4): -1.5000744
• Log P: 1.6306204
• 摩尔折射率: 57.6604 cm^3
• 极化性: 22.755922 Å^3
• 极化表面积: 66.84 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; 122-126 °C; 122-126 °C(lit.); 124°C
• 比旋光度: [α]20/D -46±2°, c = 1% in methanol; [α]23/D -63.2°, c = 1 in acetic acid; -46 (c=1 in methanol)
• 疏水性(logP): 2.468

安全信息

• 保存注意事项: IRRITANT; Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36; 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥99.0% (HPLC); 95%; 98%; 98+%
• 级别: purum
• 光学纯度: ee: 98% (GLC)
• Empirical Formula (Hill Notation): C11H19NO4

详细说明

Sigma Aldrich - 516368

包装
5, 25 g in glass bottle