4-(3-((2-(1-Hydroxycyclohexyl)ethyl)-4-oxo-2-thiazolidinyl)propyl)benzoic acid

HCID 175027

기본 정보

CAS
72313-44-1
표준 SMILES
O=C(O)c1ccc(CCCC2SCC(=O)N2CCC2(O)CCCCC2)cc1
InChIKey
BCZCFHAXZSPKAV-UHFFFAOYSA-N
분자식
C21H29NO4S
평균 분자량
391.5 g/mol
단동위원소 질량
391.18172941

개요

isosterically modified prostaglandin analog; structure given in first source

이름 및 식별자

우선 이름
4-(3-((2-(1-Hydroxycyclohexyl)ethyl)-4-oxo-2-thiazolidinyl)propyl)benzoic acid
IUPAC
4-[3-[3-[2-(1-hydroxycyclohexyl)ethyl]-4-oxo-1,3-thiazolidin-2-yl]propyl]benzoic acid
영어명
4-(3-((2-(1-hydroxycyclohexyl)ethyl)-4-oxo-2-thiazolidinyl)propyl)benzoic acid
분자량
391.53

이름 및 동의어

72313-44-18FR918M34PBenzoic acid, 4-(3-(3-(2-(1-hydroxycyclohexyl)ethyl)-4-oxo-2-thiazolidinyl)propyl)-4-(3-((2-(1-Hydroxycyclohexyl)ethyl)-4-oxo-2-thiazolidinyl)propyl)benzoic acidRefChem:9121134-[3-[3-[2-(1-hydroxycyclohexyl)ethyl]-4-oxo-1,3-thiazolidin-2-yl]propyl]benzoic acid4-(3-{3-[2-(1-Hydroxycyclohexyl)ethyl]-4-oxo-1,3-thiazolidin-2-yl}propyl)benzoic acidL-644122(+/-)-4-[3-[3-[2-(1-hydroxycyclohexyl)ethyl]-4-oxo-2-thiazolidinyl]propyl]benzoic acid(+/-)-4-{3-[3-[2-(1-hydroxycyclohexyl)ethyl]-4-oxo-2-thiazolidinyl]propyl}benzoic acid4-(3-(3-(2-(1-HYDROXYCYCLOHEXYL)ETHYL)-4-OXO-2-THIAZOLIDINYL)PROPYL)BENZOIC ACID4-{3-[3-[2-(1-Hydroxycyclohexyl)ethyl]-4-oxo-2-thiazolidinyl]propyl}benzoic Acid
이름 더 보기
4-[3-[3-[2-(1-Hydroxycyclohexyl)ethyl]-4-oxo-2-thiazolidinyl]propyl]benzoic acid
4-HctpbUNII-8FR918M34PL 644122CHEMBL116327SCHEMBL9817196DTXSID80993103BCZCFHAXZSPKAV-UHFFFAOYSA-NL-644,122

데이터베이스 식별자

CAS
72313-44-1
PubChem CID
175027
DTXSID
DTXSID80993103
ChEMBL
CHEMBL116327
UNII
8FR918M34P
Nikkaji
J22.239I

물성

구조 계산 물성

XLogP
3.8
극성 표면적
103 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
5
회전 가능 결합 수
8
무거운 원자 수
27

물리화학적 성질

녹는점
147 · 147-148 °C
끓는 점
624.741 · 624.741±50.00 °C(Press: 760.00 Torr)(predicted)
밀도
1.229 · 1.229±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
산도 계수 (pKa)
4.335 · 4.335±0.10(predicted)

관련 반응

23건

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