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100331-89-3 molecular structure
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1-[8-(benzyloxy)-2-hydroxyquinolin-5-yl]-2-bromoethan-1-one

ChemBase ID: 287022
Molecular Formular: C18H14BrNO3
Molecular Mass: 372.21266
Monoisotopic Mass: 371.01570531
SMILES and InChIs

SMILES:
Oc1nc2c(OCc3ccccc3)ccc(C(=O)CBr)c2cc1
Canonical SMILES:
BrCC(=O)c1ccc(c2c1ccc(n2)O)OCc1ccccc1
InChI:
InChI=1S/C18H14BrNO3/c19-10-15(21)13-6-8-16(18-14(13)7-9-17(22)20-18)23-11-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,22)
InChIKey:
RVHSDLUBNZBRMH-UHFFFAOYSA-N

Cite this record

CBID:287022 http://www.chembase.cn/molecule-287022.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[8-(benzyloxy)-2-hydroxyquinolin-5-yl]-2-bromoethan-1-one
IUPAC Traditional name
1-[8-(benzyloxy)-2-hydroxyquinolin-5-yl]-2-bromoethanone
Synonyms
8-Benzyloxy-5-(2-bromoacetyl)-2-hydroxyquinoline
CAS Number
100331-89-3
PubChem SID
180672553
PubChem CID
11667867

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11667867 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.822117  H Acceptors
H Donor LogD (pH = 5.5) 4.269081 
LogD (pH = 7.4) 4.269065  Log P 4.269081 
Molar Refractivity 91.489 cm3 Polarizability 35.99975 Å3
Polar Surface Area 59.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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