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4349-07-9 molecular structure
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5-iodopyrimidin-4-ol

ChemBase ID: 67822
Molecular Formular: C4H3IN2O
Molecular Mass: 221.98389
Monoisotopic Mass: 221.92901073
SMILES and InChIs

SMILES:
c1nc(c(cn1)I)O
Canonical SMILES:
Ic1cncnc1O
InChI:
InChI=1S/C4H3IN2O/c5-3-1-6-2-7-4(3)8/h1-2H,(H,6,7,8)
InChIKey:
SMIGOGPUTQXOKF-UHFFFAOYSA-N

Cite this record

CBID:67822 http://www.chembase.cn/molecule-67822.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-iodopyrimidin-4-ol
IUPAC Traditional name
5-iodopyrimidin-4-ol
Synonyms
5-Iodopyrimidin-4-ol
CAS Number
4349-07-9
MDL Number
MFCD02666079
PubChem SID
162033557
PubChem CID
12356582

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.713175  H Acceptors
H Donor LogD (pH = 5.5) 1.2695675 
LogD (pH = 7.4) 1.2693641  Log P 1.2695721 
Molar Refractivity 38.3792 cm3 Polarizability 14.644702 Å3
Polar Surface Area 46.01 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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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