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223127-54-6 molecular structure
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methyl 4-(5-aminopyridin-2-yl)benzoate

ChemBase ID: 41753
Molecular Formular: C13H12N2O2
Molecular Mass: 228.24658
Monoisotopic Mass: 228.08987763
SMILES and InChIs

SMILES:
n1c(c2ccc(C(=O)OC)cc2)ccc(c1)N
Canonical SMILES:
COC(=O)c1ccc(cc1)c1ccc(cn1)N
InChI:
InChI=1S/C13H12N2O2/c1-17-13(16)10-4-2-9(3-5-10)12-7-6-11(14)8-15-12/h2-8H,14H2,1H3
InChIKey:
CUVFODCVMGKLTH-UHFFFAOYSA-N

Cite this record

CBID:41753 http://www.chembase.cn/molecule-41753.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-(5-aminopyridin-2-yl)benzoate
IUPAC Traditional name
methyl 4-(5-aminopyridin-2-yl)benzoate
Synonyms
Methyl 4-(5-amino-2-pyridinyl)benzenecarboxylate
Methyl 4-(5-aminopyridin-2-yl)benzenecarboxylate
CAS Number
223127-54-6
MDL Number
MFCD06411623
PubChem SID
162046516
PubChem CID
2764098

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2764098 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9140223  LogD (pH = 7.4) 1.9625422 
Log P 1.9632001  Molar Refractivity 65.391 cm3
Polarizability 25.944143 Å3 Polar Surface Area 65.21 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
189 - 192 °C expand Show data source
189-192°C 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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