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16632-21-6 molecular structure
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6-methyl-5-nitropyrimidine-2,4-diol

ChemBase ID: 108859
Molecular Formular: C5H5N3O4
Molecular Mass: 171.1109
Monoisotopic Mass: 171.02800566
SMILES and InChIs

SMILES:
Cc1c(c(O)nc(O)n1)[N+](=O)[O-]
Canonical SMILES:
Oc1nc(C)c(c(n1)O)[N+](=O)[O-]
InChI:
InChI=1S/C5H5N3O4/c1-2-3(8(11)12)4(9)7-5(10)6-2/h1H3,(H2,6,7,9,10)
InChIKey:
LIVYMRJSNFHYEN-UHFFFAOYSA-N

Cite this record

CBID:108859 http://www.chembase.cn/molecule-108859.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methyl-5-nitropyrimidine-2,4-diol
IUPAC Traditional name
6-methyl-5-nitropyrimidine-2,4-diol
Synonyms
2,4-DIHYDROXY-6-METHYL-5-NITROPYRIMIDINE
5-Nitro-6-methyluracil
2,4-Dihydroxy-6-methyl-5-nitropyrimidine
CAS Number
16632-21-6
EC Number
240-688-1
MDL Number
MFCD00047362
PubChem SID
24894207
162095663
PubChem CID
85523

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 85523 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.383629  H Acceptors
H Donor LogD (pH = 5.5) 0.7871471 
LogD (pH = 7.4) 0.7828054  Log P 0.7872027 
Molar Refractivity 38.8598 cm3 Polarizability 13.702766 Å3
Polar Surface Area 112.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
22-37/38-41 expand Show data source
Safety Statements
26-39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05209016 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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