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866775-09-9 molecular structure
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methyl 3-amino-6-bromopyridine-2-carboxylate

ChemBase ID: 71197
Molecular Formular: C7H7BrN2O2
Molecular Mass: 231.04668
Monoisotopic Mass: 229.96908947
SMILES and InChIs

SMILES:
c1(c(ccc(n1)Br)N)C(=O)OC
Canonical SMILES:
COC(=O)c1nc(Br)ccc1N
InChI:
InChI=1S/C7H7BrN2O2/c1-12-7(11)6-4(9)2-3-5(8)10-6/h2-3H,9H2,1H3
InChIKey:
FETASVOVQOWEBL-UHFFFAOYSA-N

Cite this record

CBID:71197 http://www.chembase.cn/molecule-71197.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-amino-6-bromopyridine-2-carboxylate
IUPAC Traditional name
methyl 3-amino-6-bromopyridine-2-carboxylate
Synonyms
Methyl 3-amino-6-bromopicolinate
CAS Number
866775-09-9
PubChem SID
162036803
PubChem CID
45480453

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
076791 external link Add to cart Please log in.
Data Source Data ID
PubChem 45480453 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7402493  LogD (pH = 7.4) 1.7402494 
Log P 1.7402494  Molar Refractivity 48.7198 cm3
Polarizability 18.065083 Å3 Polar Surface Area 65.21 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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