3-((Acetyloxy)methyl)-7-amino-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid

HCID 13729CAS 68090-55-1

기본 정보

표준 SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)C(N)C2SC1
InChIKey: HSHGZXNAXBPPDL-UHFFFAOYSA-N
분자식: C10H12N2O5S
평균 분자량: 272.28 g/mol

이름 및 식별자

우선 이름: 3-((Acetyloxy)methyl)-7-amino-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
IUPAC: 3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

이름 및 동의어

3-[(Acetyloxy)methyl]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid3-((Acetyloxy)methyl)-7-amino-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acidRefChem:1066327DTXCID30203623DTXSID20859557108260-00-068090-55-13-(acetoxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid(7R,7aR)-3-(acetyloxymethyl)-7-amino-6-oxo-2H,7H-azetidino[2,1-b]1,3-thiazine- 4-carboxylic acidSR-01000317524Ceftriaxone Sodium E-Isomer

이름 더 보기

SCHEMBL7514855CHEMBL1161449HMS5087C14(6r)-3-(Acetoxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acidMFCD00127769s2530SBB003037STK397072

데이터베이스 식별자

CAS: 68090-55-1
PubChem CID: 13729
ChEMBL: CHEMBL1161449
EC Number: 675-229-8
Nikkaji: J1.103.171D

물성

구조 계산 물성

XLogP: -4
극성 표면적: 135 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 7
회전 가능 결합 수: 4
무거운 원자 수: 18
형식 전하: 0
복잡도: 461

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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.