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864779-06-6 molecular structure
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4-(bromomethyl)-2-methylquinoline

ChemBase ID: 294891
Molecular Formular: C11H10BrN
Molecular Mass: 236.1078
Monoisotopic Mass: 234.99966133
SMILES and InChIs

SMILES:
Cc1nc2c(cccc2)c(CBr)c1
Canonical SMILES:
BrCc1cc(C)nc2c1cccc2
InChI:
InChI=1S/C11H10BrN/c1-8-6-9(7-12)10-4-2-3-5-11(10)13-8/h2-6H,7H2,1H3
InChIKey:
STFAUTYDNFEXJW-UHFFFAOYSA-N

Cite this record

CBID:294891 http://www.chembase.cn/molecule-294891.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(bromomethyl)-2-methylquinoline
IUPAC Traditional name
4-(bromomethyl)-2-methylquinoline
Synonyms
4-(Bromomethyl)-2-methylquinoline
CAS Number
864779-06-6
MDL Number
MFCD13688992
PubChem SID
180680422
PubChem CID
23001500

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD238366 Please log in.
Data Source Data ID
PubChem 23001500 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9029446  LogD (pH = 7.4) 3.0330584 
Log P 3.035008  Molar Refractivity 57.4212 cm3
Polarizability 23.103876 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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