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1014-07-9 molecular structure
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2-phenylpyrimidine-4-carbaldehyde

ChemBase ID: 270938
Molecular Formular: C11H8N2O
Molecular Mass: 184.19402
Monoisotopic Mass: 184.06366289
SMILES and InChIs

SMILES:
c1(nc(C=O)ccn1)c1ccccc1
Canonical SMILES:
O=Cc1ccnc(n1)c1ccccc1
InChI:
InChI=1S/C11H8N2O/c14-8-10-6-7-12-11(13-10)9-4-2-1-3-5-9/h1-8H
InChIKey:
SORDGBNHSLTTHQ-UHFFFAOYSA-N

Cite this record

CBID:270938 http://www.chembase.cn/molecule-270938.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-phenylpyrimidine-4-carbaldehyde
IUPAC Traditional name
2-phenylpyrimidine-4-carbaldehyde
Synonyms
2-phenylpyrimidine-4-carbaldehyde
CAS Number
1014-07-9
MDL Number
MFCD10696995
PubChem SID
164326848
PubChem CID
12930867

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12930867 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8802655  LogD (pH = 7.4) 2.8802688 
Log P 2.8802688  Molar Refractivity 64.3322 cm3
Polarizability 20.72385 Å3 Polar Surface Area 42.85 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
116 - 118°C expand Show data source
Hydrophobicity(logP)
1.753 expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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