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G-15

CAT: 0607-B5469-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-B5469-10Size:10 mg
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Description
GPER receptor antagonist
CAS Number
1161002-05-6
Product Name Alternative
(3aR,4S,9bS)-4-(6-bromobenzo[d][1,3]dioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
Field of Research
Endocrinology and Hormones Estrogen progestogen Receptor
Purity
0.9949
Form
A solid
Solubility
insoluble in H2O; insoluble in EtOH; ≥37 mg/mL in DMSO
Smiles
BrC1=C([C@H]2NC3=CC=CC=C3[C@]4([H])[C@@]2([H])CC=C4)C=C5OCOC5=C1
Molecular Formula
C19H16BrNO2
Molecular Weight
370.24
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CAS Number1161002-05-6
PubChem CID7433743
IUPAC Name(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
Molecular FormulaC19H16BrNO2
Molecular Weight370.2
XLogP4.9
Topological Polar Surface Area30.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count23
Formal Charge0
Complexity484
SMILES
C1C=C[C@@H]2[C@H]1[C@@H](NC3=CC=CC=C23)C4=CC5=C(C=C4Br)OCO5
InChI
InChI=1S/C19H16BrNO2/c20-15-9-18-17(22-10-23-18)8-14(15)19-13-6-3-5-11(13)12-4-1-2-7-16(12)21-19/h1-5,7-9,11,13,19,21H,6,10H2/t11-,13-,19+/m0/s1
InChIKey
YOLTZIVRJAPVPH-MJLGCCKJSA-N
Chemical Structure
2D Structure
2D structure of (3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CAS: 1161002-05-6
CID: 7433743
Formula: C19H16BrNO2
MW: 370.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight370.2
XLogP34.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass369.03644
Monoisotopic Mass369.03644
Topological Polar Surface Area30.5 Ų
Heavy Atom Count23
Formal Charge0
Complexity484
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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