 Home > Encyclopedia > rel-1-[(3aR,4S,9bS)-4-(6-Bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone

rel-1-[(3aR,4S,9bS)-4-(6-Bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone

rel-1-[(3aR,4S,9bS)-4-(6-Bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone structure

CAS No:
881639-98-1
Formula:
C21H18BrNO3
Chemical Name:
rel-1-[(3aR,4S,9bS)-4-(6-Bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
Synonyms:
Ethanone,1-[(3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-,rel-;rel-1-[(3aR,4S,9bS)-4-(6-Bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone;G1;G 1;G 1 (Anti-tumor agent)
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Description

G-1 is a nonsteroidal, high-affinity and selective agonist of GPR30 with a Ki of 11 nM.

rel-1-[(3aR,4S,9bS)-4-(6-Bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone Basic Attributes

Molecular Weight：

412.283

Exact Mass：

412.28

DSSTox ID：

DTXSID10389691

Characteristics

PSA：

47.6

XLogP3：

4.6

Density：

1.5±0.1 g/cm3

Flash Point：

274.1±30.1 °C

Refractive Index：

1.637

Storage Conditions：

Store at -20°C

Safety Information

Packing level：

Ⅲ

Transport codes：

3077

hazard class code：

Precautionary statement(s)：

P264, P270, P273, P301+P312, P330, P391, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P273, P301+P312, P330, P391, and P501|Aggregated GHS information provided by 38 companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Computed Properties

Molecular Weight:412.3
XLogP3:4.6
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:2
Exact Mass:411.04701
Monoisotopic Mass:411.04701
Topological Polar Surface Area:47.6
Heavy Atom Count:26
Complexity:596
Defined Atom Stereocenter Count:3
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Characteristics
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Computed Properties
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rel-1-[(3aR,4S,9bS)-4-(6-Bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone

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