Basic information
- CAS
121055-10-5- Standard SMILES
CC1(C)Oc2ccc(C#N)cc2[C@@H](OC2=CC(=O)CC2)[C@@H]1O- InChIKey
WJBHHTPFTVKZCV-CVEARBPZSA-N- Molecular formula
- C17H17NO4
- Average molar mass
- 299.32 g/mol
- Monoisotopic mass
- 299.11575802
Overview
(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.
Names & identifiers
- Preferred name
- Sdz pco 400
- IUPAC
- (3S,4R)-3-hydroxy-2,2-dimethyl-4-(3-oxocyclopenten-1-yl)oxy-3,4-dihydrochromene-6-carbonitrile
- English name
- PCO 400
- Molecular formula
- C17H17NO4
- Molecular weight
- 299.32
Names & synonyms
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
Show more names
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)-
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 79.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 544
Physicochemical properties
- Boiling point
- 496.7 · 496.7±45.0 °C(Predicted)
- Density
- 1.31 · 1.31±0.1 g/cm3(Predicted)
- form
- White to off-white solid
- pka
- 13.09 · 13.09±0.60(Predicted)
Chemistry & industry
Applications
UsesPCO 400 is an analog of comakalim that acts as a selective and potent ATP-sensitive K+ channel opener.
Suppliers6 total
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
南通全益生物科技有限公司0513-66337626 18051384581 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
上海阿摩尔生物科技有限公司13370042665 18916960931 · [email protected]
Additional notes
DefinitionChEBI: (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.
Related reactions
6 records
Compound notes
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