1-ベンジル-5-オキソピロリジン-3-カルボン酸

1-Benzyl-5-oxo-pyrrolidine-3-carboxylic acid

HCID 99024

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 5733-86-8
標準SMILES: O=C(O)C1CC(=O)N(Cc2ccccc2)C1
InChIKey: VYKQDWPBYULGPF-UHFFFAOYSA-N
分子式: C12H13NO3
平均分子量: 219.24 g/mol
単同位体質量: 219.08954328

名称と識別子

優先名称: 1-Benzyl-5-oxo-pyrrolidine-3-carboxylic acid
IUPAC: 1-benzyl-5-oxopyrrolidine-3-carboxylic acid
現地名: 1-ベンジル-5-オキソピロリジン-3-カルボン酸
英語名: 1-Benzyl-5-oxo-pyrrolidine-3-carboxylic acid
分子式: C12H13NO3
分子量: 219.24

名称と別名

1-Benzyl-5-oxo-pyrrolidine-3-carboxylic acidRefChem:429978692-365-35733-86-81-benzyl-5-oxopyrrolidine-3-carboxylic acid1-benzyl-5-oxo-3-pyrrolidinecarboxylic acidMFCD000857495-Oxo-1-(phenylmethyl)-3-pyrrolidinecarboxylic acid3-Pyrrolidinecarboxylic acid, 5-oxo-1-(phenylmethyl)-Enamine_004282Oprea1_439103MLS000062741

名称をさらに表示

1-ベンジル-5-オキソピロリジン-3-カルボン酸1-ベンジル-4-カルボキシ-2-ピロリジノン1-ベンジル-2-オキソ-4-ピロリジンカルボン酸AKOS BB-9373AURORA 17719BUTTPARK 17\07-15IFLAB-BB F1799-0573TIMTEC-BB SBB011410OTAVA-BB BB70186111761-Benzyl-5-oxopyrrolidine...1-Benzyl-4-carboxy-2-pyrrolidone1-Benzyl-4-carboxy-2-pyrrolidinone1-benzyl-5-oxy-3-pyrolidinemacetic acid

SCHEMBL19023583-Pyrrolidinecarboxylic acid, 1-benzyl-5-oxo-NSC165809STK069586EN300-04425F1799-0573Web 21245-oxo-1-benzylpyrrolidine-3-carboxylic acid

データベース識別子

CAS: 5733-86-8
PubChem CID: 99024
DTXSID: DTXSID501380195
ChEMBL: CHEMBL1412498
EC Number: 692-365-3
Nikkaji: J488.688G

物性

構造計算による物性

XLogP: 0.5
極性表面積: 57.6 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 16
形式電荷: 0
複雑度: 284

物理化学的性質

融点: 142 to · 142.0 to 146.0 °C
沸点: 471.3 · 471.3±45.0 °C(Predicted)
比重(密度): 1.314 · 1.314±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 4.51 · 4.51±0.20(Predicted)
色: White to Almost white
CAS データベース: 5733 · 5733-86-8(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 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.