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100643-25-2 molecular structure
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2-aminopyrimidin-4-ol

ChemBase ID: 66690
Molecular Formular: C4H5N3O
Molecular Mass: 111.102
Monoisotopic Mass: 111.0432618
SMILES and InChIs

SMILES:
c1(nc(ccn1)O)N
Canonical SMILES:
Oc1ccnc(n1)N
InChI:
InChI=1S/C4H5N3O/c5-4-6-2-1-3(8)7-4/h1-2H,(H3,5,6,7,8)
InChIKey:
XQCZBXHVTFVIFE-UHFFFAOYSA-N

Cite this record

CBID:66690 http://www.chembase.cn/molecule-66690.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-aminopyrimidin-4-ol
IUPAC Traditional name
2-amino-4-hydroxypyrimidine
Synonyms
2-Amino-4-hydroxypyrimidine
2-aminopyrimidin-4-ol
2-Amino-4-hydroxypyrimidine
2-Amino-4-pyrimidone
2-Aminouracil
NSC 49118
2-Aminopyrimidin-4(3H)-one
Isocytosine
Iso Cytosine
CAS Number
100643-25-2
108-53-2
MDL Number
MFCD00023256
PubChem SID
162032427
PubChem CID
66950

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 66950 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.283097  H Acceptors
H Donor LogD (pH = 5.5) 0.19030222 
LogD (pH = 7.4) 0.19047979  Log P 0.19048773 
Molar Refractivity 29.6631 cm3 Polarizability 10.342514 Å3
Polar Surface Area 72.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMF expand Show data source
DMSO expand Show data source
Hot Water 200 mg +4 mL Acetic Acid with Warming gives a Clear Solution expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
269 - 271°C expand Show data source
274-283°C expand Show data source
Hydrophobicity(logP)
-1.776 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - I812500 external link
A useful intermediate for chemical modifications of base and sugar moieties in natural nucleosides.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Sashaki, T., et al.: J. Org. Chem., 40(1)
  • • 106 (1975)
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PATENTS

PATENTS

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INTERNET

INTERNET

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