6,6-Dibromopenicillanic acid sulfone

HCID 1427720CAS 76646-91-8

기본 정보

표준 SMILES: CC1(C)[C@H](C(=O)O)N2C(=O)C(Br)(Br)[C@H]2S1(=O)=O
InChIKey: DZYBRGUNKNPEKM-BBIVZNJYSA-N
분자식: C8H9Br2NO5S
평균 분자량: 391.04 g/mol
단동위원소 질량: 388.85681759

이름 및 식별자

우선 이름: 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
영어명: (3S)-6,6-DIBROMO-2,2-DIMETHYLPENAM-3-CARBOXYLIC ACID 1,1-DIOXIDE
분자식: C8H9Br2NO5S
분자량: 391.03

이름 및 동의어

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)

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 0.6
극성 표면적: 100 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 1
무거운 원자 수: 17
형식 전하: 0
복잡도: 521

물리화학적 성질

녹는점: 177 · 177-178 °C (decomp)
끓는 점: 600.1 · 600.1±55.0 °C(Predicted)
밀도: 2.29 · 2.29±0.1 g/cm3(Predicted)
저장 조건: -20 °C · -20°C
산도 계수 (pKa): 2.03 · 2.03±0.60(Predicted)
주요 응용: 제약
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

안전 및 규제

GHS 분류

GHS Classification · 6건

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)

유해성 정보

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

Hazard Classes and Categories · 3건

Acute Tox. 4 (100%)

Acute toxicity - category 4

Acute Tox. 4 *

안전 데이터

wgk: WGK 3
HS 번호: 2941906000
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2Skin Sens. 1
스토리지 클래스: 11 - Combustible Solids