(3R)-2-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase编号: 38927
• 分子式: C15H19NO4
• 平均质量: 277.31566
• 单一同位素质量: 277.13140809
• SMILES: c1ccc2c(c1)C[C@@H](N(C2)C(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(N1Cc2ccccc2C[C@@H]1C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C15H19NO4/c1-15(2,3)20-14(19)16-9-11-7-5-4-6-10(11)8-12(16)13(17)18/h4-7,12H,8-9H2,1-3H3,(H,17,18)/t12-/m1/s1
• InChIKey: HFPVZPNLMJDJFB-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-2-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC传统名: (3R)-2-(tert-butoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• 别名: (R)-N-叔丁氧羰基-1,2,3,4-四氢异喹啉-3-羧酸; (R)-N-Boc-1,2,3,4-四氢异喹啉-3-羧酸; (R)-N-Boc-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid; Boc-D-Tic-OH; Boc-D-Tic-OH; (R)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid, N-BOC protected; Boc-L-Tic-OH; (3S)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid, N-BOC protected; Boc-(R)-1,2,3,4-tetrahydroisoquino-line-3-carboxylic acid; N-Boc-D-Tic; (R)-N-Boc-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid; (3R)-2-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

登记号

• CAS号: 78879-20-6; 115962-35-1
• MDL号: MFCD00143845; MFCD00143818
• PubChem SID: 24849034; 161002234
• PubChem CID: 688607

理论计算性质

• Acid pKa: 3.9435692
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.98088604
• LogD (pH = 7.4): -0.6459216
• Log P: 2.5446157
• 摩尔折射率: 73.4406 cm^3
• 极化性: 28.609812 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

• 疏水性(logP): 3.104

安全信息

• 保存注意事项: IRRITANT; Irritant; Irritant/Keep Cold
• 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; 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: ≥97%; 95%; 98%
• Empirical Formula (Hill Notation): C15H19NO4

详细说明

Sigma Aldrich - 15046

包装
1 g in poly tube