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7752-48-9 molecular structure
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5-bromo-6-methylpyrimidin-4-amine

ChemBase ID: 67142
Molecular Formular: C5H6BrN3
Molecular Mass: 188.02524
Monoisotopic Mass: 186.97450921
SMILES and InChIs

SMILES:
c1nc(c(c(n1)C)Br)N
Canonical SMILES:
Brc1c(C)ncnc1N
InChI:
InChI=1S/C5H6BrN3/c1-3-4(6)5(7)9-2-8-3/h2H,1H3,(H2,7,8,9)
InChIKey:
QOICQCARYUIEJZ-UHFFFAOYSA-N

Cite this record

CBID:67142 http://www.chembase.cn/molecule-67142.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-6-methylpyrimidin-4-amine
IUPAC Traditional name
5-bromo-6-methylpyrimidin-4-amine
Synonyms
4-Amino-5-bromo-6-methylpyrimidine
CAS Number
7752-48-9
MDL Number
MFCD00626351
PubChem SID
162032878
PubChem CID
604534

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 604534 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.62361  H Acceptors
H Donor LogD (pH = 5.5) 0.4088586 
LogD (pH = 7.4) 0.70975363  Log P 0.71538985 
Molar Refractivity 39.9505 cm3 Polarizability 14.414919 Å3
Polar Surface Area 51.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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