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55417-80-6 molecular structure
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6-methyl-2-(pyridin-2-yl)pyrimidin-4-ol

ChemBase ID: 42550
Molecular Formular: C10H9N3O
Molecular Mass: 187.19796
Monoisotopic Mass: 187.07456192
SMILES and InChIs

SMILES:
c1(nc(cc(n1)C)O)c1ncccc1
Canonical SMILES:
Cc1cc(O)nc(n1)c1ccccn1
InChI:
InChI=1S/C10H9N3O/c1-7-6-9(14)13-10(12-7)8-4-2-3-5-11-8/h2-6H,1H3,(H,12,13,14)
InChIKey:
DQUCWFVHSABFCW-UHFFFAOYSA-N

Cite this record

CBID:42550 http://www.chembase.cn/molecule-42550.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methyl-2-(pyridin-2-yl)pyrimidin-4-ol
IUPAC Traditional name
6-methyl-2-(pyridin-2-yl)pyrimidin-4-ol
Synonyms
6-Methyl-2-(2-pyridinyl)-4-pyrimidinol
6-methyl-2-(pyridin-2-yl)pyrimidin-4-ol
4-Hydroxy-6-methyl-2-(pyridin-2-yl)pyrimidine
6-methyl-2-pyridin-2-yl-pyrimidin-4-ol
CAS Number
55417-80-6
MDL Number
MFCD00114146
PubChem SID
162047313
PubChem CID
2725927

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.405043  H Acceptors
H Donor LogD (pH = 5.5) 2.0990183 
LogD (pH = 7.4) 2.099056  Log P 2.0990608 
Molar Refractivity 62.4904 cm3 Polarizability 20.294682 Å3
Polar Surface Area 58.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
114 - 116 °C expand Show data source
114 - 116°C expand Show data source
114-116°C expand Show data source
Hydrophobicity(logP)
0.149 expand Show data source
Storage Warning
IRRITANT expand Show data source
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
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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