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1214336-41-0 molecular structure
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methyl 5-bromo-3-chloropyridine-2-carboxylate

ChemBase ID: 89170
Molecular Formular: C7H5BrClNO2
Molecular Mass: 250.4771
Monoisotopic Mass: 248.91921809
SMILES and InChIs

SMILES:
n1c(c(cc(c1)Br)Cl)C(=O)OC
Canonical SMILES:
COC(=O)c1ncc(cc1Cl)Br
InChI:
InChI=1S/C7H5BrClNO2/c1-12-7(11)6-5(9)2-4(8)3-10-6/h2-3H,1H3
InChIKey:
QBNSPYFGGCZDJG-UHFFFAOYSA-N

Cite this record

CBID:89170 http://www.chembase.cn/molecule-89170.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-bromo-3-chloropyridine-2-carboxylate
IUPAC Traditional name
methyl 5-bromo-3-chloropyridine-2-carboxylate
Synonyms
5-Bromo-3-chloro-2-(methoxycarbonyl)pyridine
Methyl 5-bromo-3-chloropicolinate
Methyl 5-bromo-3-chloropyridine-2-carboxylate
CAS Number
1214336-41-0
PubChem SID
162076053
PubChem CID
46311201

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR46525 external link Add to cart Please log in.
Data Source Data ID
PubChem 46311201 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3176978  LogD (pH = 7.4) 2.317698 
Log P 2.317698  Molar Refractivity 47.982 cm3
Polarizability 18.86627 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Light Sensitive/Store under Argon expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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