(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (HCID 88804)

名称と識別子

優先名称: (2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
IUPAC: (2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
現地名: trans-N-(tert-ブトキシカルボニル)-4-ヒドロキシ-L-プロリン
英語名: Boc-Hyp-OH
分子式: C10H17NO5
分子量: 231.25

名称と別名

(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid(2S,4R)-4-hydroxy-1-((2-methylpropan-2-yl)oxycarbonyl)pyrrolidine-2-carboxylic acidRefChem:3989501-(1,1-Dimethylethyl) (2S,4R)-4-hydroxy-1,2-pyrrolidinedicarboxylate604-011-713726-69-7Boc-Hyp-OHBoc-L-hydroxyproline(2S,4R)-1-(tert-Butoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acidN-Boc-trans-4-hydroxy-L-prolineboc-hydroxyproline(2S,4R)-1-[(Tert-Butoxy)Carbonyl]-4-Hydroxypyrrolidine-2-Carboxylic Acid

名称をさらに表示

trans-N-(tert-ブトキシカルボニル)-4-ヒドロキシ-L-プロリン1-[(tert-ブトキシ)カルボニル]-4-ヒドロキシ-L-プロリン1-(tert-ブトキシカルボニル)-4-ヒドロキシ-L-プロリン1‐（tert‐ブトキシカルボニル）‐4‐ヒドロキシ‐L‐プロリンTRANS-N-BOC-4-ヒドロキシ-L-プロリンN-BOC-TRANS-4-ヒドロキシ-L-プロリンBOC-TRANS-4-ヒドロキシ-L-プロリンBOC-HYPBOC-L-HYP-OHN-BOC-L-HYDROXYPROLINE(2S,4R)-1-Boc-4-hydroxypyrrolidine-2-carboxylic AcidN-ter

boc-trans-hydroxy-l-proline(4r)-1-(tert-butoxycarbonyl)-4-hydroxy-l-prolineMFCD00053370Boc-trans-4-hydroxy-L-prolineRC99P5B8IG(4R)-1-Boc-4-hydroxy-L-prolinetrans-N-(tert-Butoxycarbonyl)-4-hydroxy-L-prolinetrans-1-t-butoxycarbonyl-4-hydroxy-L-proline

データベース識別子

CAS: 13726-69-7
PubChem CID: 88804
UNII: RC99P5B8IG
EC Number: 604-011-7
Nikkaji: J725.643D

物性

構造計算による物性

XLogP: 0.3
極性表面積: 87.1 Å²
水素結合供与体数: 2
水素結合受容体数: 5
回転可能結合数: 3
重原子数: 16
形式電荷: 0
複雑度: 296

物理化学的性質

融点: 123 · 123-127 °C(lit.)
比旋光度: -78 · -78 º (in H2O)
沸点: 390.9 · 390.9±42.0 °C(Predicted)
比重(密度): 1.312 · 1.312±0.06 g/cm3(Predicted)
屈折率: -68 ° · -68 ° (C=1, MeOH)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
外見: 粉
酸解離定数(Pka): 3.8 · 3.80±0.40(Predicted)
色: ホワイトからオフホワイト
水溶解度: 非常にかすかな濁り
BRN: 4295484 · 4295484
主な用途: ペプチド合成
InChI: 1S/C10H17NO5/c1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14/h6-7,12H,4-5H2,1-3H3,(H,13,14)/t6-,7+/m1/s1
InChIKey: BENKAPCDIOILGV-RQJHMYQMSA-N
SMILES: CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(O)=O
CAS データベース: 13726 · 13726-69-7(CAS DataBase Reference)
EPAの化学物質情報: 2 S,4R)-1-tert-Butyl · (2S,4R)-1-tert-Butyl 4-hydroxy-1,2-pyrrolidinecarboxylate (13726-69-7)

化学的性質

化学的特性White powder

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 60% (6 of 10) of all reports.

Danger

H315 (40%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 10 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

Regulatory InformationStatus: Active Update: 20-04-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/19196

Hazard Classes and CategoriesSkin Irrit. 2 (40%)

安全データ

wgk: 3
hs_code: 2933 99 80
safety_code: 22-24/25
hazard_class: IRRITANT
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

用途有機合成原料。

使用Boc-Hyp-OH is used in the preparation of hydroxyproline derivatives. It is an intermediate in the synthesis of Fosinopril-d5 Sodium Salt (F727803), the labeled analogue of Fosinopril Sodium Salt (F727800), a phosphinic acid containing angiotensin converting enzyme (ACE) inhibitor. Antihypertensive.