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328956-24-7 molecular structure
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6-bromo-3-methyl-1,2,3,4-tetrahydroquinazolin-2-one

ChemBase ID: 244330
Molecular Formular: C9H9BrN2O
Molecular Mass: 241.08456
Monoisotopic Mass: 239.98982492
SMILES and InChIs

SMILES:
C1(=O)Nc2c(CN1C)cc(cc2)Br
Canonical SMILES:
Brc1ccc2c(c1)CN(C(=O)N2)C
InChI:
InChI=1S/C9H9BrN2O/c1-12-5-6-4-7(10)2-3-8(6)11-9(12)13/h2-4H,5H2,1H3,(H,11,13)
InChIKey:
FZPAKYJRNKYQBY-UHFFFAOYSA-N

Cite this record

CBID:244330 http://www.chembase.cn/molecule-244330.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-3-methyl-1,2,3,4-tetrahydroquinazolin-2-one
IUPAC Traditional name
6-bromo-3-methyl-1,4-dihydroquinazolin-2-one
Synonyms
6-bromo-3-methyl-3,4-dihydro-2(1H)-quinazolinone
6-bromo-3-methyl-1,2,3,4-tetrahydroquinazolin-2-one
CAS Number
328956-24-7
MDL Number
MFCD02625685
PubChem SID
164300240
PubChem CID
2927305

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2927305 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.900242  H Acceptors
H Donor LogD (pH = 5.5) 1.8447427 
LogD (pH = 7.4) 1.8447413  Log P 1.8447427 
Molar Refractivity 55.5685 cm3 Polarizability 20.3168 Å3
Polar Surface Area 32.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
209 - 211°C expand Show data source
Hydrophobicity(logP)
2.198 expand Show data source
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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