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100806-78-8 molecular structure
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[4-(pyrimidin-2-yl)phenyl]methanol

ChemBase ID: 75887
Molecular Formular: C11H10N2O
Molecular Mass: 186.2099
Monoisotopic Mass: 186.07931295
SMILES and InChIs

SMILES:
n1c(nccc1)c1ccc(cc1)CO
Canonical SMILES:
OCc1ccc(cc1)c1ncccn1
InChI:
InChI=1S/C11H10N2O/c14-8-9-2-4-10(5-3-9)11-12-6-1-7-13-11/h1-7,14H,8H2
InChIKey:
NUNFHGGALVZZAU-UHFFFAOYSA-N

Cite this record

CBID:75887 http://www.chembase.cn/molecule-75887.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(pyrimidin-2-yl)phenyl]methanol
IUPAC Traditional name
[4-(pyrimidin-2-yl)phenyl]methanol
Synonyms
(4-pyrimidin-2-ylphenyl)methanol
(4-Pyrimidin-2-ylphenyl)methanol
4-Pyrimidin-2-ylbenzyl alcohol 95%
CAS Number
100806-78-8
MDL Number
MFCD09064975
PubChem SID
162040805
PubChem CID
15597455

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15597455 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.8982525  H Acceptors
H Donor LogD (pH = 5.5) 1.6371512 
LogD (pH = 7.4) 1.6372297  Log P 1.6372308 
Molar Refractivity 64.9493 cm3 Polarizability 21.278057 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
76.5-77.5°C expand Show data source
Storage Warning
Toxic expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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