CAS 1174020-25-7 (2S,5R)-6-(Benzyloxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid (HCID 57389355)

基本情報

CAS: 1174020-25-7
標準SMILES: O=C(O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIKey: UMHGLONVYIYIOU-NEPJUHHUSA-N
分子式: C14H16N2O4
平均分子量: 276.29 g/mol
単同位体質量: 276.111007

名称と識別子

優先名称: (2S,5R)-6-(Benzyloxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
IUPAC: (2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
現地名: (2S,5R)-6-(ベンジルオキシ)-7-オキソ-1,6-ジアザビシクロ[3.2.1]オクタン-2-カルボン酸
英語名: trans-6-benzyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
分子式: C14H16N2O4
分子量: 276.29

名称と別名

1174020-25-7(2S,5R)-6-(benzyloxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid(2S,5R)-6-(Benzyloxy)-7-oxo-1,6-diazabicyclo(3.2.1)octane-2-carboxylic acidRefChem:399038882-067-3MFCD28502389(1R,2S,5R)-6-(Benzyloxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid1,6-Diazabicyclo[3.2.1]octane-2-carboxylic acid, 7-oxo-6-(phenylmethoxy)-, (1R,2S,5R)-(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid396731-12-7Avibactam Impurity 43Avibactam Impurity 99

名称をさらに表示

(2S,5R)-6-(ベンジルオキシ)-7-オキソ-1,6-ジアザビシクロ[3.2.1]オクタン-2-カルボン酸(2S,5R)-6-(ベンジルオキシ)-7-オキソ-1,6-ジアザビシクロ[3.2.1]オクタン-2α-カルボン酸(2S,5R)-6-(BENZYLOXY)-7-OXOAvibactam sodium impurity 6trans-6-benzyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid(5R)-6-(benzyloxy)-7-oxo-1,6-diaza-bicyclo[3.2.1]octane-2-carboxylic acid(2S,5R)-6-(Benzyloxy)-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-carboxylic acid

物性

構造計算による物性

XLogP: 1.2
極性表面積: 70.1 Å²
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: 20
形式電荷: 0
複雑度: 395

物理化学的性質

沸点: 509.9 · 509.9±39.0 °C(Predicted)
比重(密度): 1.41 · 1.41±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C, stored under nitrogen
酸解離定数(Pka): 5.31 · 5.31±0.20(Predicted)
InChI: InChI=1S/C14H16N2O4/c17-13(18)12-7-6-11-8-15(12)14(19)16(11)20-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,17,18)/t11-,12+/m1/s1
InChIKey: UMHGLONVYIYIOU-NEPJUHHUSA-N
SMILES: [N@]12C[C@]([H])(N(OCC3=CC=CC=C3)C1=O)CC[C@H]2C(O)=O

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.