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885277-03-2 molecular structure
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methyl 6-(2-aminophenyl)pyridine-3-carboxylate

ChemBase ID: 811041
Molecular Formular: C13H12N2O2
Molecular Mass: 228.24658
Monoisotopic Mass: 228.08987763
SMILES and InChIs

SMILES:
O(C(=O)c1ccc(nc1)c1c(cccc1)N)C
Canonical SMILES:
COC(=O)c1ccc(nc1)c1ccccc1N
InChI:
InChI=1S/C13H12N2O2/c1-17-13(16)9-6-7-12(15-8-9)10-4-2-3-5-11(10)14/h2-8H,14H2,1H3
InChIKey:
ALLZKESLYQKDHC-UHFFFAOYSA-N

Cite this record

CBID:811041 http://www.chembase.cn/molecule-811041.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 6-(2-aminophenyl)pyridine-3-carboxylate
IUPAC Traditional name
methyl 6-(2-aminophenyl)pyridine-3-carboxylate
Synonyms
6-(2-AMINO-PHENYL)-NICOTINIC ACID METHYL ESTER
CAS Number
885277-03-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O30055 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O30055 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.961367  LogD (pH = 7.4) 1.963177 
Log P 1.9632001  Molar Refractivity 65.391 cm3
Polarizability 25.949972 Å3 Polar Surface Area 65.21 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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