基本情報
- 標準SMILES
O=C(O)[C@@H]1CCCN1C(=O)OCc1ccccc1- InChIKey
JXGVXCZADZNAMJ-NSHDSACASA-N- 分子式
- C13H15NO4
- 平均分子量
- 249.26 g/mol
- 単同位体質量
- 249.10010796
概要
an inhibitor of prolidase
名称と識別子
- 優先名称
- Benzyloxycarbonyl-L-proline
- IUPAC
- (2S)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
- 現地名
- N-カルボベンゾキシ-L-プロリン
- 英語名
- N-Benzyloxycarbonyl-L-proline
- 分子式
- C13H15NO4
- 分子量
- 249.26
名称と別名
名称をさらに表示
データベース識別子
- CAS
1148-11-4- PubChem CID
- 101987
- DTXSID
DTXSID40150856- ChEMBL
CHEMBL3276375- UNII
- H2BS8M5FPP
- EC Number
- 214-557-4
- Nikkaji
- J25.953E
物性
構造計算による物性
- XLogP
- 1.7
- 極性表面積
- 66.8 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 4
- 回転可能結合数
- 4
- 重原子数
- 18
- 形式電荷
- 0
- 複雑度
- 312
物理化学的性質
- 融点
- 75 · 75-77 °C
- 比旋光度
- -60 · -60 º (c=2,AcOH)
- 沸点
- 392.36 °C · 392.36°C (rough estimate)
- 比重(密度)
- 1.1952 · 1.1952 (rough estimate)
- 屈折率
- -40 ° · -40 ° (C=2, EtOH)
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- メタノールに溶解し、ほぼ透明。
- 外見
- 結晶性粉末または結晶
- 酸解離定数(Pka)
- 3.99 · 3.99±0.20(Predicted)
- 色
- ホワイトからオフホワイト
- BRN
- 88579 · 88579
- 主な用途
- ペプチド合成
- InChI
- InChI=1S/C13H15NO4/c15-12(16)11-7-4-8-14(11)13(17)18-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,15,16)/t11-/m0/s1
- InChIKey
- JXGVXCZADZNAMJ-NSHDSACASA-N
- SMILES
- N1(C(OCC2=CC=CC=C2)=O)CCC[C@H]1C(O)=O
- CAS データベース
- 1148 · 1148-11-4(CAS DataBase Reference)
化学的性質
化学的特性white to light yellow crystal powder
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 37.5% (3 of 8) of reports.
Danger
H315 (37.5%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 8 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
安全データ
- wgk
- 3
- rtecs
- UY0745000
- hs_code
- 29339900
- risk_code
- 62-36/37/38-20/21/22
- hazard_code
- Xn
- safety_code
- 22-24/25-36-26
- hazard_class
- IRRITANT
- ストレージクラス
- 11 - Combustible Solids
化学と産業
応用分野
用途ペプチド合成用原料。
使用N-(Benzyloxycarbonyl)-L-proline is a potent in vitro and in vivo inhibitor of prolidase; a specific peptidase that cleaves dipeptides with a C-terminal prolyl and hydroxylprolyl residue. It is also used in the synthesis of N-(L-Prolyl)-β-alanine which is a derivative of the naturally occurring beta amino acid β-Alanine.
調製方法
製造方法Caution! All procedures must be carried out in an efficient fume cupboard, wearing latex gloves and chemical-proof safety goggles. ι-Proline (10.0 g, 8.7 mmol) was dissolved in 2 m sodium hydroxide solution (40 mL), and the solution was cooled to ice-water temperature. Z-Cl (20.5 g, 12 mmol) was added portionwise, with vigorous stirring or occasional shaking, over a period of 30 min at 0–5 °C to the solution of l-proline. The ice bath was then removed and stirring or occasional shaking was continued for 30 min while the reaction mixture warmed to room temperature. The mixture was then acidified to Congo red by the gradual addition of concentrated hydrochloric acid, and the oil was extracted into ethyl acetate. The extract was dried over magnesium sulfate, the mixture was filtered, and the filtrate was concentrated in vacuo. The residue was extracted/triturated with warm tetrachloromethane. The washings were decanted and the residue was further purified by recrystallization from ethyl acetate/petroleum ether.
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