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56741-95-8 molecular structure
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2-amino-5-bromo-6-phenylpyrimidin-4-ol

ChemBase ID: 3786
Molecular Formular: C10H8BrN3O
Molecular Mass: 266.09402
Monoisotopic Mass: 264.98507389
SMILES and InChIs

SMILES:
Nc1nc(c(Br)c(O)n1)c1ccccc1
Canonical SMILES:
Nc1nc(O)c(c(n1)c1ccccc1)Br
InChI:
InChI=1S/C10H8BrN3O/c11-7-8(6-4-2-1-3-5-6)13-10(12)14-9(7)15/h1-5H,(H3,12,13,14,15)
InChIKey:
CIUUIPMOFZIWIZ-UHFFFAOYSA-N

Cite this record

CBID:3786 http://www.chembase.cn/molecule-3786.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-5-bromo-6-phenylpyrimidin-4-ol
IUPAC Traditional name
C10H8BrN3O
Synonyms
2-Amino-5-bromo-4-hydroxy-6-phenylpyrimidine
2-Amino-5-Bromo-6-Phenylpyrimidin-4-Ol
CAS Number
56741-95-8
PubChem SID
160967223
46505808
PubChem CID
65457

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
073510 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 11.657723  H Acceptors
H Donor LogD (pH = 5.5) 2.9922733 
LogD (pH = 7.4) 2.992292  Log P 2.992316 
Molar Refractivity 62.0501 cm3 Polarizability 24.00329 Å3
Polar Surface Area 72.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 2.51  LOG S -2.23 
Solubility (Water) 1.56e+00 g/l 

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

DrugBank DrugBank
DrugBank - DB04168 external link
Drug information: experimental

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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