CAS 26447-85-8 Methyl alpha-hydroxy-alpha-2-thienyl-2-thiopheneacetate (HCID 11414137)

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 26447-85-8
표준 SMILES: COC(=O)C(O)(c1cccs1)c1cccs1
InChIKey: SYHWYWHVEQQDMO-UHFFFAOYSA-N
분자식: C11H10O3S2
평균 분자량: 254.3 g/mol
단동위원소 질량: 254.00713618

개요

See also: Di-2-thienylglycolic acid methyl ester (annotation moved to).

이름 및 식별자

우선 이름: Methyl alpha-hydroxy-alpha-2-thienyl-2-thiopheneacetate
IUPAC: methyl 2-hydroxy-2,2-dithiophen-2-ylacetate
영어명: Methyl 2,2-dithienylglycolate
분자식: C11H10O3S2
분자량: 254.32

이름 및 동의어

Methyl alpha-hydroxy-alpha-2-thienyl-2-thiopheneacetateRefChem:81762126447-85-8Methyl 2,2-dithienylglycolateMethyl 2-hydroxy-2,2-di(thiophen-2-yl)acetatemethyl 2-hydroxy-2,2-dithiophen-2-ylacetateTiotropium EP Impurity EMethyl di(2-thienyl)glycolateMethyl Di(2-thienylglycolate)MFCD08458380Methyl 2,2-dithienyl glycolate2-Thiopheneacetic acid, alpha-hydroxy-alpha-2-thienyl-, methyl ester

이름 더 보기

Compound PDK0140Aclidinium Impurity 52,2-dithienylglycolateAclidinium bromide impurityChina 2 2-dithienylglycolateTiotropiuM BroMide IMpurity E

C11H10O3S2methyl 2-hydroxy-2,2-bis(thiophen-2-yl)acetateMethyl 2-Hydroxy-2,2-di(2-thienyl)acetateAKOS015850983CS-W020702GS-3211Hydroxydithien-2-ylacetic Acid Methyl EsterBCP12268

데이터베이스 식별자

CAS

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 103 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 4
무거운 원자 수: 16
형식 전하: 0
복잡도: 254

물리화학적 성질

녹는점: 93 · 93-95°C
끓는 점: 406.5 · 406.5±40.0 °C(Predicted)
밀도: 1.392 · 1.392±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C(protect from light)
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨, 가열)
물리적 상태: 고체
산도 계수 (pKa): 10.43 · 10.43±0.29(Predicted)
색상: 흰색에서 밝은 갈색까지
주요 응용: 소분자 약용
InChI: InChI=1S/C11H10O3S2/c1-14-10(12)11(13,8-4-2-6-15-8)9-5-3-7-16-9/h2-7,13H,1H3
InChIKey: SYHWYWHVEQQDMO-UHFFFAOYSA-N
SMILES: C(C1SC=CC=1)(C1SC=CC=1)(O)C(=O)OC