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13566-48-8 molecular structure
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2-methylpyrimidine-4,6-diol

ChemBase ID: 59149
Molecular Formular: C5H6N2O2
Molecular Mass: 126.11334
Monoisotopic Mass: 126.04292744
SMILES and InChIs

SMILES:
c1c(nc(nc1O)C)O
Canonical SMILES:
Oc1cc(O)nc(n1)C
InChI:
InChI=1S/C5H6N2O2/c1-3-6-4(8)2-5(9)7-3/h2H,1H3,(H2,6,7,8,9)
InChIKey:
BPSGVKFIQZZFNH-UHFFFAOYSA-N

Cite this record

CBID:59149 http://www.chembase.cn/molecule-59149.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methylpyrimidine-4,6-diol
IUPAC Traditional name
2-methylpyrimidine-4,6-diol
Synonyms
2-Methylpyrimidine-4,6-diol
4,6-Dihydroxy-2-methylpyrimidine
2-Methylpyrimidine-4,6-diol
2-Methyl-4,6-pyrimidinediol
4,6-Dihydroxy-2-methylpyrimidine
2-甲基-4,6-二羟基嘧啶
4,6-二羟基-2-甲基嘧啶
CAS Number
13566-48-8
1194-22-5
40497-30-1
EC Number
254-941-9
MDL Number
MFCD00006104
Beilstein Number
115646
PubChem SID
162063912
24893365
PubChem CID
222672

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.834914  H Acceptors
H Donor LogD (pH = 5.5) 1.2485708 
LogD (pH = 7.4) 1.2485563  Log P 1.2485719 
Molar Refractivity 31.9355 cm3 Polarizability 11.596421 Å3
Polar Surface Area 66.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300 °C(lit.) expand Show data source
>360°C expand Show data source
>360°C expand Show data source
Hydrophobicity(logP)
1.429 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C5H6N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D115258 external link
Packaging
10 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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