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885950-15-2 molecular structure
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methyl 4-(3-formylpyridin-2-yl)benzoate

ChemBase ID: 42715
Molecular Formular: C14H11NO3
Molecular Mass: 241.24204
Monoisotopic Mass: 241.07389322
SMILES and InChIs

SMILES:
c1(c(C=O)cccn1)c1ccc(C(=O)OC)cc1
Canonical SMILES:
COC(=O)c1ccc(cc1)c1ncccc1C=O
InChI:
InChI=1S/C14H11NO3/c1-18-14(17)11-6-4-10(5-7-11)13-12(9-16)3-2-8-15-13/h2-9H,1H3
InChIKey:
HIZNWJNOPRGKOC-UHFFFAOYSA-N

Cite this record

CBID:42715 http://www.chembase.cn/molecule-42715.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-(3-formylpyridin-2-yl)benzoate
IUPAC Traditional name
methyl 4-(3-formylpyridin-2-yl)benzoate
Synonyms
Methyl 4-(3-formyl-2-pyridinyl)benzenecarboxylate
CAS Number
885950-15-2
MDL Number
MFCD06659611
PubChem SID
162047478
PubChem CID
2764565

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2764565 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5015566  LogD (pH = 7.4) 2.5045896 
Log P 2.5046284  Molar Refractivity 67.2746 cm3
Polarizability 26.699324 Å3 Polar Surface Area 56.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
117 - 119 °C expand Show data source
117-119°C expand Show data source
Storage Warning
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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