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

• ChemBase编号: 89090
• 分子式: C10H20N2O2
• 平均质量: 200.278
• 单一同位素质量: 200.15247789
• SMILES: N1(C(=O)OC(C)(C)C)CCC[C@@H](C1)N
• Canonical SMILES: N[C@H]1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-6-4-5-8(11)7-12/h8H,4-7,11H2,1-3H3/t8-/m0/s1
• InChIKey: AKQXKEBCONUWCL-QMMMGPOBSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (3S)-3-aminopiperidine-1-carboxylate
• IUPAC传统名: tert-butyl (3S)-3-aminopiperidine-1-carboxylate
• 别名: (S)-1-Boc-3-氨基哌啶; (S)-1-叔丁氧羰基-3-氨基哌啶; (S)-(+)-3-氨基-1-叔丁氧羰基哌啶; (S)-(+)-1-Boc-3-氨基哌啶; (S)-1-Boc-3-Aminopiperidine; (S)-3-Amino-1-N-Boc-piperidine; tert-butyl (3S)-3-aminopiperidine-1-carboxylate; tert-Butyl (3S)-3-aminopiperidine-1-carboxylate; (3S)-3-Amino-1-(tert-butoxycarbonyl)piperidine; (3S)-3-Aminopiperidine, N1-BOC protected; (S)-1-Boc-3-piperidinamine; tert-Butyl (S)-3-amino-1-piperidinecarboxylate; (S)-(+)-3-Amino-1-Boc-piperidine; (S)-Boc-3-piperidinamine; tert-Butyl (R)-3-aminopiperidine-1-carboxylate

登记号

• CAS号: 216854-23-8; 625471-18-3
• MDL号: MFCD03094718
• PubChem SID: 24851903; 162075976
• PubChem CID: 1501975

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.2202446
• LogD (pH = 7.4): -1.2168616
• Log P: 0.75889534
• 摩尔折射率: 54.8495 cm^3
• 极化性: 21.854008 Å^3
• 极化表面积: 55.56 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

• 闪点: >110°C
• 密度: 1.02
• 比旋光度: [α]/D +29.5±3°, c = 1 in DMF
• 疏水性(logP): 1.684

安全信息

• 保存注意事项: Air Sensitive; Harmful/Irritant/Air Sensitive/Store under Argon
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 有害性(Harmful) (Xn)
• 联合国危险货物编号: UN2735
• 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): III
• 危险公开号: 22-36/37/38; 34
• 安全公开号: 26; 26-36/37/39-45
• TSCA收录: 否
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335; H314-H318
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: ≥98.0% (TLC); 95%; 97%; 98%
• Empirical Formula (Hill Notation): C10H20N2O2

详细说明

Sigma Aldrich - 19929

包装
1 g in poly bottle