1-[(tert-butoxy)carbonyl]-2,3-dihydro-1H-indole-7-carboxylic acid

• ChemBase编号: 140446
• 分子式: C14H17NO4
• 平均质量: 263.28908
• 单一同位素质量: 263.11575803
• SMILES: CC(C)(C)OC(=O)N1CCc2c1c(ccc2)C(=O)O
• Canonical SMILES: O=C(N1CCc2c1c(ccc2)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C14H17NO4/c1-14(2,3)19-13(18)15-8-7-9-5-4-6-10(11(9)15)12(16)17/h4-6H,7-8H2,1-3H3,(H,16,17)
• InChIKey: SUAMIYWLXFROHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(tert-butoxy)carbonyl]-2,3-dihydro-1H-indole-7-carboxylic acid
• IUPAC传统名: 1-(tert-butoxycarbonyl)-2,3-dihydroindole-7-carboxylic acid
• 别名: (11bS)-2,6-双[3,5-双(三氟甲基)苯基]-4-羟基-二萘并[2,1-d:1′,2′-f]-1,3,2-二噁磷杂庚英 4-氧化物; (S)-3,3′-双(3,5-双(三氟甲基)苯基)-1,1′-二-2-萘酚环一磷酸酯; (S)-(+)-3,3′-双(3,5-双(三氟甲基)苯基)-1,1′-联萘-2,2′-二基磷酸氢酯; 1-(叔丁氧羰基)吲哚啉-7-羧酸; 2,3-二氢-吲哚-1,7-二羧酸 1-叔丁酯; N-Boc-吲哚啉-7-羧酸; (11bS)-2,6-Bis[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-dinaphtho[2,1-d:1′,2′-f]-1,3,2-dioxaphosphepin 4-oxide; (S)-3,3′-Bis(3,5-bis(trifluoromethyl)phenyl)-1,1′-bi-2-naphthol cyclic monophosphate; (S)-(+)-3,3′-Bis(3,5-bis(trifluoromethyl)phenyl)-1,1′-binaphthyl-2,2′-diyl hydrogenphosphate; 1-(tert-Butoxycarbonyl)indoline-7-carboxylic acid; 2,3-Dihydro-indole-1,7-dicarboxylic acid 1-tert-butyl ester; N-Boc-indoline-7-carboxylic acid

登记号

• CAS号: 878111-17-2; 143262-20-8
• MDL号: MFCD04973983
• PubChem SID: 162234690; 24885639
• PubChem CID: 14977845

理论计算性质

• Acid pKa: 3.1352055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1077831
• LogD (pH = 7.4): -1.0104253
• Log P: 2.4457445
• 摩尔折射率: 70.0319 cm^3
• 极化性: 26.739298 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: 171-177 °C; 182 °C (dec.)

安全信息

• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 3077
• 德国WGK号: 3
• 联合国危险货物等级: 9
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 36/37/38; 43-50
• 安全公开号: 26; 36/37-61
• GHS危险品标识: GHS07; GHS09
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335; H317-H400
• GHS警示性声明: P261-P305 + P351 + P338; P273-P280
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves; dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

产品相关信息

• 纯度: 90%; 95%
• Empirical Formula (Hill Notation): C14H17NO4; C36H17F12O4P

详细说明

Sigma Aldrich - 681520

包装
100 mg in glass bottle
Protocols & Applications
Reductive Amination using BINOL-Derived Chiral Phosphoric Acids

Sigma Aldrich - 685348

Application
基于吲哚啉的天然产物合成中的有用起始物质。1
包装
1 g in glass bottle