6,6-ジブロモペニシラン酸S, S-ジオキシド

6,6-Dibromopenicillanic acid sulfone

HCID 1427720

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 76646-91-8
標準SMILES: CC1(C)[C@H](C(=O)O)N2C(=O)C(Br)(Br)[C@H]2S1(=O)=O
InChIKey: DZYBRGUNKNPEKM-BBIVZNJYSA-N
分子式: C8H9Br2NO5S
平均分子量: 391.04 g/mol
単同位体質量: 388.85681759

名称と識別子

優先名称: 6,6-Dibromopenicillanic acid sulfone
IUPAC: (2S,5R)-6,6-dibromo-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
現地名: 6,6-ジブロモペニシラン酸S, S-ジオキシド
英語名: (3S)-6,6-DIBROMO-2,2-DIMETHYLPENAM-3-CARBOXYLIC ACID 1,1-DIOXIDE
分子式: C8H9Br2NO5S
分子量: 391.03

名称と別名

6,6-Dibromopenicillanic acid sulfone6,6-DIBROMOPENICILLANIC ACID 1,1-DIOXIDE(2S,5R)-6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxideUNII-3KI73KUS8T3KI73KUS8TSulbactam sodium specified impurity E [EP]DTXSID90227466EC 427-200-4(2S,5R)-6,6-Dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid 4,4-dioxide4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6,6-dibromo-3,3-dimethyl-7-oxo-, 4,4-dioxide, (2S,5R)-SULBACTAM SODIUM IMPURITY E [EP IMPURITY]SULBACTAM SODIUM IMPURITY E (EP IMPURITY)

名称をさらに表示

6,6-ジブロモペニシラン酸S, S-ジオキシドSulbactaM Related CoMpound ESulbactam EP Imp ESULBACTUM RELAED COMPOUND ESulbactam Sodium EP Impurity ESulbactam Related Compound E / EP Impurity ESulbactam Impurity 5(Sulbactam EP Impurity E)Sulbactam EP Impurity E (Sulbactam USP Related Compound E)

4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6,6-dibromo-3,3-dimethyl-7-oxo-, 4,4-dioxide, (2S,5R)-RefChem:103758DTXCID90149957Sulbactam sodium specified impurity E427-200-476646-91-86,6-Dibromopenicillanic Acid S,S-DioxideSulbactam EP Impurity E

データベース識別子

CAS: 76646-91-8
PubChem CID: 1427720
DTXSID: DTXSID90227466
ChEMBL: CHEMBL5201737
UNII: 3KI73KUS8T
EC Number: 427-200-4

物性

構造計算による物性

XLogP: 0.6
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: 1
重原子数: 17
形式電荷: 0
複雑度: 521

物理化学的性質

融点: 177 · 177-178 °C (decomp)
沸点: 600.1 · 600.1±55.0 °C(Predicted)
比重(密度): 2.29 · 2.29±0.1 g/cm3(Predicted)
貯蔵温度: -20 °C · -20°C
酸解離定数(Pka): 2.03 · 2.03±0.60(Predicted)
主な用途: 医薬品
InChI: 1S/C8H9Br2NO5S/c1-7(2)3(4(12)13)11-5(14)8(9,10)6(11)17(7,15)16/h3,6H,1-2H3,(H,12,13)/t3-,6+/m0/s1
InChIKey: DZYBRGUNKNPEKM-BBIVZNJYSA-N
SMILES: [S]1(=O)(=O)[C@H]2N([C@H](C1(C)C)C(=O)O)C(=O)C2(Br)Br

安全と法規制

GHS分類

GHS Classification · 6 件

Danger

H302: Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P332+P317, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P332+P317, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

危険有害性情報

Regulatory InformationStatus: Active Update: 15-12-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/13949

Hazard Classes and Categories · 3 件

Acute Tox. 4 (100%)

Acute toxicity - category 4

Acute Tox. 4 *

安全データ

wgk: WGK 3
hs_code: 2941906000
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2Skin Sens. 1
ストレージクラス: 11 - Combustible Solids