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1280786-65-3 molecular structure
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methyl 6-amino-3-(4-tert-butylphenyl)pyridine-2-carboxylate

ChemBase ID: 290629
Molecular Formular: C17H20N2O2
Molecular Mass: 284.3529
Monoisotopic Mass: 284.15247789
SMILES and InChIs

SMILES:
O=C(OC)c1nc(N)ccc1c1ccc(C(C)(C)C)cc1
Canonical SMILES:
COC(=O)c1nc(N)ccc1c1ccc(cc1)C(C)(C)C
InChI:
InChI=1S/C17H20N2O2/c1-17(2,3)12-7-5-11(6-8-12)13-9-10-14(18)19-15(13)16(20)21-4/h5-10H,1-4H3,(H2,18,19)
InChIKey:
DXBKSVVZXZVJGD-UHFFFAOYSA-N

Cite this record

CBID:290629 http://www.chembase.cn/molecule-290629.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 6-amino-3-(4-tert-butylphenyl)pyridine-2-carboxylate
IUPAC Traditional name
methyl 6-amino-3-(4-tert-butylphenyl)pyridine-2-carboxylate
Synonyms
Methyl 6-amino-3-(4-(tert-butyl)phenyl)picolinate
CAS Number
1280786-65-3
PubChem SID
180676160
PubChem CID
53217459

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD229853 Please log in.
Data Source Data ID
PubChem 53217459 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.897444  LogD (pH = 7.4) 3.902647 
Log P 3.9027138  Molar Refractivity 84.3704 cm3
Polarizability 33.254124 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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