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354574-59-7 molecular structure
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4-bromoquinazoline

ChemBase ID: 68026
Molecular Formular: C8H5BrN2
Molecular Mass: 209.0427
Monoisotopic Mass: 207.96361017
SMILES and InChIs

SMILES:
n1cnc(c2ccccc12)Br
Canonical SMILES:
Brc1ncnc2c1cccc2
InChI:
InChI=1S/C8H5BrN2/c9-8-6-3-1-2-4-7(6)10-5-11-8/h1-5H
InChIKey:
WJYKTNSYMVJDBR-UHFFFAOYSA-N

Cite this record

CBID:68026 http://www.chembase.cn/molecule-68026.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromoquinazoline
IUPAC Traditional name
4-bromoquinazoline
Synonyms
4-Bromoquinazoline
CAS Number
354574-59-7
MDL Number
MFCD10697879
PubChem SID
162033758
PubChem CID
45789724

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3993332  LogD (pH = 7.4) 2.399337 
Log P 2.3993373  Molar Refractivity 47.2655 cm3
Polarizability 18.821938 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
94 - 96°C expand Show data source
Hydrophobicity(logP)
1.973 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
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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