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222986-49-4 molecular structure
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methyl 4-(6-aminopyridin-3-yl)benzoate

ChemBase ID: 292084
Molecular Formular: C13H12N2O2
Molecular Mass: 228.24658
Monoisotopic Mass: 228.08987763
SMILES and InChIs

SMILES:
O=C(OC)c1ccc(c2ccc(N)nc2)cc1
Canonical SMILES:
COC(=O)c1ccc(cc1)c1ccc(nc1)N
InChI:
InChI=1S/C13H12N2O2/c1-17-13(16)10-4-2-9(3-5-10)11-6-7-12(14)15-8-11/h2-8H,1H3,(H2,14,15)
InChIKey:
PTTPOCCDBYFBGP-UHFFFAOYSA-N

Cite this record

CBID:292084 http://www.chembase.cn/molecule-292084.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-(6-aminopyridin-3-yl)benzoate
IUPAC Traditional name
methyl 4-(6-aminopyridin-3-yl)benzoate
Synonyms
Methyl 4-(6-aminopyridin-3-yl)benzoate
CAS Number
222986-49-4
MDL Number
MFCD06802149
PubChem SID
180677615
PubChem CID
22710768

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD239732 Please log in.
Data Source Data ID
PubChem 22710768 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3799614  LogD (pH = 7.4) 2.1388366 
Log P 2.1718073  Molar Refractivity 66.0765 cm3
Polarizability 25.94153 Å3 Polar Surface Area 65.21 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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