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852180-75-7 molecular structure
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[3-(pyrimidin-5-yl)phenyl]methanol

ChemBase ID: 91198
Molecular Formular: C11H10N2O
Molecular Mass: 186.2099
Monoisotopic Mass: 186.07931295
SMILES and InChIs

SMILES:
n1cncc(c1)c1cc(ccc1)CO
Canonical SMILES:
OCc1cccc(c1)c1cncnc1
InChI:
InChI=1S/C11H10N2O/c14-7-9-2-1-3-10(4-9)11-5-12-8-13-6-11/h1-6,8,14H,7H2
InChIKey:
PUCNXFUXTNDXKP-UHFFFAOYSA-N

Cite this record

CBID:91198 http://www.chembase.cn/molecule-91198.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(pyrimidin-5-yl)phenyl]methanol
IUPAC Traditional name
[3-(pyrimidin-5-yl)phenyl]methanol
Synonyms
(3-pyrimidin-5-ylphenyl)methanol
(3-Pyrimidin-5-ylphenyl)methanol 97%
CAS Number
852180-75-7
MDL Number
MFCD06802882
PubChem SID
162077902
PubChem CID
7162050

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7162050 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.9346695  H Acceptors
H Donor LogD (pH = 5.5) 0.92958695 
LogD (pH = 7.4) 0.9296107  Log P 0.929611 
Molar Refractivity 54.6744 cm3 Polarizability 21.975468 Å3
Polar Surface Area 46.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
65-65.5°C expand Show data source
Storage Warning
Irritant expand Show data source
Purity
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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