2-(Thiophen-3-yl)propanedioic acid

HCID 88782

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 21080-92-2
표준 SMILES: O=C(O)C(C(=O)O)c1ccsc1
InChIKey: GCOOGCQWQFRJEK-UHFFFAOYSA-N
분자식: C7H6O4S
평균 분자량: 186.19 g/mol
단동위원소 질량: 185.99867967

이름 및 식별자

우선 이름: 2-(Thiophen-3-yl)propanedioic acid
IUPAC: 2-thiophen-3-ylpropanedioic acid
영어명: 3-Thiophenemalonic acid
분자식: C7H6O4S
분자량: 186.19

이름 및 동의어

3-Thiophenemalonic acid21080-92-23-Thienylmalonic acidPropanedioic acid, 3-thienyl-2-(thiophen-3-yl)propanedioic acid3-Thienylpropanedioic acidThiophene-3-malonic acidPropanedioic acid, 2-(3-thienyl)-KK6MPZ6HAHDTXSID9066675EINECS 244-198-93-THIENYLMALONIC ACID [EP IMPURITY]

이름 더 보기

3-TMALK01-ATicarcillin EP Imp C3-ThienylpropanedioicCrude thiophenic acidLABOTEST-BB LT00112328Thiophen-3-malonic acid

3-THIENYLMALONIC ACID (EP IMPURITY)RefChem:462419DTXCID50364222-(thiophen-3-yl)malonic acid2-thiophen-3-ylpropanedioic acidTicarcillin EP Impurity CMFCD000054692-(3-thienyl)propanedioic acid

데이터베이스 식별자

CAS: 21080-92-2
PubChem CID: 88782
DTXSID: DTXSID9066675
ChEMBL: CHEMBL3360550
UNII: KK6MPZ6HAH
EC Number: 244-198-9
Nikkaji: J225.393C

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 103 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 5
회전 가능 결합 수: 3
무거운 원자 수: 12
형식 전하: 0
복잡도: 190

물리화학적 성질

녹는점: 139 °C · 139 °C (dec.) (lit.)
끓는 점: 290.67 °C · 290.67°C (rough estimate)
밀도: 1.5439 · 1.5439 (rough estimate)
굴절률: 1.55 · 1.5500 (estimate)
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 2.73 · 2.73±0.10(Predicted)
물리적 상태: powder to crystal
색상: White to Orange to Green
BRN: 6503620 · 6503620
InChI: InChI=1S/C7H6O4S/c8-6(9)5(7(10)11)4-1-2-12-3-4/h1-3,5H,(H,8,9)(H,10,11)
InChIKey: GCOOGCQWQFRJEK-UHFFFAOYSA-N
SMILES: C(O)(=O)C(C1C=CSC=1)C(O)=O
EPA: 3 · Propanedioic acid, 3-thienyl- (21080-92-2)

화학적 성질

white to light yellow crystal powder

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)

Aggregated GHS information provided per 44 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Chemical: Propanedioic acid, 3-thienyl-

Status: Active Update: 14-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/27179

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29309090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
기존화학 물질: 2000-3-1374
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing InformationPropanedioic acid, 2-(3-thienyl)-: INACTIVE

응용 분야

용도3-Thiophenemalonic Acid (Ticarcillin EP Impurity C) is an intermediate used to synthesize temocillin. It is also used to prepare malonate-based inhibitors of mammalian serine racemase.