기본 정보
- CAS
121055-10-5- 표준 SMILES
CC1(C)Oc2ccc(C#N)cc2[C@@H](OC2=CC(=O)CC2)[C@@H]1O- InChIKey
WJBHHTPFTVKZCV-CVEARBPZSA-N- 분자식
- C17H17NO4
- 평균 분자량
- 299.32 g/mol
- 단동위원소 질량
- 299.11575802
개요
(3S,4R)-3-hydroxy-2,2-dimethyl-4-[(3-oxo-1-cyclopentenyl)oxy]-3,4-dihydro-2H-1-benzopyran-6-carbonitrile is a 1-benzopyran.
이름 및 식별자
- 우선 이름
- Sdz pco 400
- IUPAC
- (3S,4R)-3-hydroxy-2,2-dimethyl-4-(3-oxocyclopenten-1-yl)oxy-3,4-dihydrochromene-6-carbonitrile
- 영어명
- PCO 400
- 분자식
- C17H17NO4
- 분자량
- 299.32
이름 및 동의어
121055-10-5Sdz pco 400Sdz pco-400RefChem:9315352H-1-Benzopyran-6-carbonitrile, 3,4-dihydro-3-hydroxy-2,2-dimethyl-4-((3-oxo-1-cyclopenten-1-yl)oxy)-, (3S-trans)-PCO-400PCO 400(3S,4R)-3-hydroxy-2,2-dimethyl-4-(3-oxocyclopenten-1-yl)oxy-3,4-dihydrochromene-6-carbonitrileCompound NB-48-0729SDZ-PCO-400(3S,4R)-3-Hydroxy-2,2-dimethyl-4-((3-oxocyclopent-1-en-1-yl)oxy)chromane-6-carbonitrilesdzpco400
이름 더 보기
PCO-400 95+%(-)-(3S,4R)-3,4-Dihydro-3-hydroxy-2,2-dimethyl-4-(3-oxocyclopent-1-enyl-1-oxy)-2H-1-benzpyran-6-carbonitrile[-]-(3S,4R)-3,4-DIHYDRO-3-HYDROXY-2,2-DIMETHYL-4-(3-OXO-CYCLOPENT-1-ENYL-2-OXY)-2H-1-BENZYPYRAN-6-CARBONITRILE(-)-(3S,4R)-3,4-Dihydro-3-hydroxy-2,2-dimethyl-4-(3-oxy-1-cyclopentenyl-2-oxy)-2H-1-benzylpyran-6-carbonitrile2H-1-Benzopyran-6-carbonitrile, 3,4-dihydro-3-hydroxy-2,2-dimethyl-4-[(3-oxo-1-cyclopenten-1-yl)oxy]-, (3S,4R)-2H-1-Benzopyran-6-carbonitrile, 3,4-dihydro-3-hydroxy-2,2-dimethyl-4-( (3-oxo-1-cyclopenten-1-yl)oxy)- (3S-trans)-
물성
구조 계산 물성
- XLogP
- 1.2
- 극성 표면적
- 79.6 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 22
- 형식 전하
- 0
- 복잡도
- 544
물리화학적 성질
- 끓는 점
- 496.7 · 496.7±45.0 °C(Predicted)
- 밀도
- 1.31 · 1.31±0.1 g/cm3(Predicted)
- 물리적 상태
- 흰색에서 회백색 고체
- 산도 계수 (pKa)
- 13.09 · 13.09±0.60(Predicted)
화학 및 산업
응용 분야
용도PCO 400 is an analog of comakalim that acts as a selective and potent ATP-sensitive K+ channel opener.
공급사6 곳
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