1-ベンジル-ピロリジン-3-カルボン酸

1-benzylpyrrolidine-3-carboxylic Acid

HCID 4617348CAS 5731-18-0

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)C1CCN(Cc2ccccc2)C1
InChIKey: RLRDUQNUBMAYDS-UHFFFAOYSA-N
分子式: C12H15NO2
平均分子量: 205.25 g/mol
単同位体質量: 205.11027872

名称と識別子

優先名称: 1-benzylpyrrolidine-3-carboxylic Acid
IUPAC: 1-benzylpyrrolidine-3-carboxylic acid
現地名: 1-ベンジル-ピロリジン-3-カルボン酸
英語名: N-Benzyl-3-pyrrolidinecarboxylic acid
分子式: C12H15NO2
分子量: 205.25

名称と別名

5731-18-01-benzylpyrrolidine-3-carboxylic AcidDTXSID80404946RefChem:228185DTXCID00355800676-001-01-Benzyl-pyrrolidine-3-carboxylic acidN-Benzyl-3-pyrrolidinecarboxylic acidMFCD037909801-Benzyl-DL-beta-proline3-PYRROLIDINECARBOXYLIC ACID, 1-(PHENYLMETHYL)-(S)-1-Benzylpyrrolidine-3-carboxylic acid

名称をさらに表示

1-ベンジル-ピロリジン-3-カルボン酸1-BENZYL-DL-SS-PROLINE1-Benzyl-DL-Alpha-Proline1-BOC-3-PYRROLIDINE CARBOXYLIC ACID

SCHEMBL250506RLRDUQNUBMAYDS-UHFFFAOYSA-NCS-D07491-benzylpyrrolidine-3-carboxylicAcidSBB053377N-benzylpyrrolidine 3-carboxylic acidN-benzylpyrrolidine-3-carboxylic acidAKOS005067521

データベース識別子

CAS: 5731-18-0
PubChem CID: 4617348
DTXSID: DTXSID80404946
EC Number: 676-001-0

物性

構造計算による物性

XLogP: -0.9
極性表面積: 40.5 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: 15
形式電荷: 0
複雑度: 224

物理化学的性質

融点: 106 · 106-108 °C(Solv: methanol (67-56-1); acetone (67-64-1))
沸点: 343.1 · 343.1±35.0 °C(Predicted)
比重(密度): 1.205 · 1.205±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 3.83 · 3.83±0.20(Predicted)
CAS データベース: 5731 · 5731-18-0(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (66.7%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (33.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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 3 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.