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1122-44-7 molecular structure
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4-amino-5-iodo-1,2-dihydropyrimidin-2-one

ChemBase ID: 103996
Molecular Formular: C4H4IN3O
Molecular Mass: 236.99853
Monoisotopic Mass: 236.93990976
SMILES and InChIs

SMILES:
Nc1nc(=O)[nH]cc1I
Canonical SMILES:
Nc1nc(=O)[nH]cc1I
InChI:
InChI=1S/C4H4IN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)
InChIKey:
UFVWJVAMULFOMC-UHFFFAOYSA-N

Cite this record

CBID:103996 http://www.chembase.cn/molecule-103996.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-5-iodo-1,2-dihydropyrimidin-2-one
IUPAC Traditional name
4-amino-5-iodo-1H-pyrimidin-2-one
Synonyms
4-Amino-2-hydroxy-5-iodo-1 β-D-ribofuranosyl purimidine
4-Amino-2-hydroxy-5-iodopyrimidine
5-IODOCYTOSINE
5-Iodocytosine
CAS Number
1122-44-7
MDL Number
MFCD00023162
PubChem SID
162090900
24896095
PubChem CID
14281

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.718904  H Acceptors
H Donor LogD (pH = 5.5) -0.25211352 
LogD (pH = 7.4) -0.26986533  Log P -0.2518807 
Molar Refractivity 41.2975 cm3 Polarizability 15.623892 Å3
Polar Surface Area 67.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C expand Show data source
RTECS
HA6125000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02153892 external link
(4-Amino-2-hydroxy-5-iodo-1 β-D-ribofuranosyl purimidine) White crystalline powder
Sigma Aldrich - I6875 external link
Application
5-Iodocytosine is a modified pyrimidine used to synthesize other molecules such as pyrrolocytosine and biologically active derivatives.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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