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108129-47-1 molecular structure
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methyl 6-carbamoylpyridine-2-carboxylate

ChemBase ID: 288824
Molecular Formular: C8H8N2O3
Molecular Mass: 180.16072
Monoisotopic Mass: 180.05349213
SMILES and InChIs

SMILES:
O=C(OC)c1nc(C(=O)N)ccc1
Canonical SMILES:
COC(=O)c1cccc(n1)C(=O)N
InChI:
InChI=1S/C8H8N2O3/c1-13-8(12)6-4-2-3-5(10-6)7(9)11/h2-4H,1H3,(H2,9,11)
InChIKey:
HSIMZVAOBIGDIM-UHFFFAOYSA-N

Cite this record

CBID:288824 http://www.chembase.cn/molecule-288824.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 6-carbamoylpyridine-2-carboxylate
IUPAC Traditional name
methyl 6-carbamoylpyridine-2-carboxylate
Synonyms
Methyl 6-carbamoylpicolinate
CAS Number
108129-47-1
PubChem SID
180674355
PubChem CID
46856271

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD212585 Please log in.
Data Source Data ID
PubChem 46856271 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.620437  H Acceptors
H Donor LogD (pH = 5.5) 0.18139127 
LogD (pH = 7.4) 0.18139154  Log P 0.1813913 
Molar Refractivity 44.2608 cm3 Polarizability 16.789114 Å3
Polar Surface Area 82.28 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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