1-[(2S)-3-(アセチルチオ)-2-メチルプロピオニル]-L-プロリン水和物

(S)-1-(3-(Acetylthio)-2-methyl-1-oxopropyl)-L-proline

HCID 689016CAS 64838-55-7

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(=O)SC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: ZNQRGUYIKSRYCI-APPZFPTMSA-N
分子式: C11H17NO4S
平均分子量: 259.32 g/mol
単同位体質量: 259.0878292

名称と識別子

優先名称: (S)-1-(3-(Acetylthio)-2-methyl-1-oxopropyl)-L-proline
IUPAC: (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
現地名: 1-[(2S)-3-(アセチルチオ)-2-メチルプロピオニル]-L-プロリン水和物
英語名: (2S)-1-(3-Acetylthio-2-methyl-1-oxopropyl)-L-proline
分子式: C11H17NO4S
分子量: 259.32

名称と別名

1-[(2S)-3-(Acetylthio)-2-methyl-1-oxopropyl]-L-proline(S)-1-(3-(Acetylthio)-2-methyl-1-oxopropyl)-L-proline(S)-1-[3-(acetylthio)-2-methyl-1-oxopropyl]-L-proline1-((2S)-3-(Acetylthio)-2-methyl-1-oxopropyl)-L-prolineRefChem:40776664838-55-7S-AcetylcaptoprilCaptopril EP Impurity J(S)-1-((S)-3-(Acetylthio)-2-methylpropanoyl)pyrrolidine-2-carboxylic acid1-[(2s)-3-(acetylsulfanyl)-2-methylpropanoyl]-l-prolineY139M16FXG(2S)-1-[(2S)-3-(ACETYLSULFANYL)-2-METHYLPROPANOYL]PYRROLIDINE-2-CARBOXYLIC ACID

名称をさらに表示

1-[(2S)-3-(アセチルチオ)-2-メチルプロピオニル]-L-プロリン水和物1-[(2S)-3-(アセチルチオ)-2-メチル-1-オキソプロピル]-L-プロリン1-[(2S)-3-(アセチルチオ)-2-メチル-1-オキソプロピル]-L-プロリン水和物1-[(S)-3-(アセチルチオ)イソブチリル]-L-プロリン水和物1-[(2S)-3-(アセチルチオ)-2-メチルプロピオニル]-L-プロリン(2S)-1-[(2S)-3-(アセチルスルファニル)-2-メチルプロパノイル]ピロリジン-2-カルボン酸AcetylcaptoprilCaptopril Impurity 10(2S)-1-(3-Acetylthio-2-methyl-Captopril?-?Impurity?J?(EP/BP)Captopril impurity J (Y0001450)D-(S)-3-Acetylthio-2-Methyl-L-proline1-[(s)-3-(acetylthio)isobutyryl]-l-prolined-3-acetythio-2-methyl propionyl-l-proline

1-[(S)-3-(Acetylthio)isobutyryl]-L-proline Hydrate(2S)-1-((2S)-3-acetylthio-2-methylpropanoyl)pyrrolidine-2-carboxylic acid1-[(2S)-3-(Acetylthio)-2-Methylpropionyl]-L-proline HydrateTimTec1_004076UNII-Y139M16FXG(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acidDU 1163; S-Acetylcaptopril Hydrate; (S)-1-[3-(Acetylthio)-2-methyl-1-oxopropyl]-L-proline Hydrate; (S,S)-1-(D-3-Acetylthio-2-methylpropanoyl)-L-proline Hydrate;EINECS 265-250-7

データベース識別子

CAS: 64838-55-7
PubChem CID: 689016
UNII: Y139M16FXG
EC Number: 265-250-7
Nikkaji: J286.597A

物性

構造計算による物性

XLogP: 0.5
極性表面積: 100 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 5
重原子数: 17
形式電荷: 0
複雑度: 331

物理化学的性質

融点: 76 · 76-82 °C(lit.)
比旋光度: -158 · -158 º (c=1, MeOH)
沸点: 464.8 · 464.8±40.0 °C(Predicted)
比重(密度): 1.291 · 1.291±0.06 g/cm3(Predicted)
屈折率: -160 ° · -160 ° (C=1, MeOH)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: DMSO（微量）、メタノール（微量）
酸解離定数(Pka): 3.56 · 3.56±0.20(Predicted)
色: 白い
主な用途: 医薬品（低分子化合物）
InChI: 1S/C11H17NO4S/c1-7(6-17-8(2)13)10(14)12-5-3-4-9(12)11(15)16/h7,9H,3-6H2,1-2H3,(H,15,16)/p-1/t7-,9+/m1/s1
InChIKey: ZNQRGUYIKSRYCI-APPZFPTMSA-M
SMILES: S(C[C@@H](C)C(=O)N1[C@@H](CCC1)C(=O)[O-])C(=O)C
CAS データベース: 64838 · 64838-55-7(CAS DataBase Reference)

化学的性質

化学的特性white fine powder

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H317 (19.1%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (80.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H360 (12.8%): May damage fertility or the unborn child [Danger Reproductive toxicity]；H361 (17%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]；H372 (17%): Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure]

P203, P260, P261, P264, P264+P265, P270, P272, P280, P302+P352, P305+P351+P338, P318, P319, P321, P333+P317, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Regulatory InformationStatus: Active Update: 22-03-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/18112

Hazard Classes and CategoriesSkin Sens. 1 (19.1%)；Eye Irrit. 2 (80.9%)；Repr. 2 (12.8%)；Repr. 2 (17%)；STOT RE 1 (17%)

法規制情報

Regulatory InformationStatus: Active Update: 22-03-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/18112

安全データ

wgk: 3
hs_code: 2933.99.9701
risk_code: 36
hazard_code: Xi
safety_code: 24/25-26
Hazard Classifications: Repr. 2Skin Sens. 1STOT RE 1 Oral
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

応用分野

使用(2S)-1-(3-Acetylthio-2-methyl-1-oxopropyl)-L-proline is used in the preparation of captopril derivatives, used as angiotensin converting enzymes.

上流・下流製品情報

下流製品

酢酸イソボルニル L-(-)-リンゴ酸イミダプリルペプロマイシンベンゼンスルホン酸セフォペラゾンりん酸二水素カリウム塩化カルシウム二水和物硫酸ニッケル(II)·6水和物 1-ジアゾ-2-ナフトール-4-スルホン酸イソ吉草酸イソアミルフッ化水素ナトリウム

サプライヤー50 社

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]

上海策嵘生物科技有限公司[email protected]

郑州汇聚化工有限公司0371-53399770 18037166334 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]