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1214335-05-3 molecular structure
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methyl 2-bromo-6-chloropyridine-3-carboxylate

ChemBase ID: 292675
Molecular Formular: C7H5BrClNO2
Molecular Mass: 250.4771
Monoisotopic Mass: 248.91921809
SMILES and InChIs

SMILES:
O=C(OC)c1c(Br)nc(Cl)cc1
Canonical SMILES:
COC(=O)c1ccc(nc1Br)Cl
InChI:
InChI=1S/C7H5BrClNO2/c1-12-7(11)4-2-3-5(9)10-6(4)8/h2-3H,1H3
InChIKey:
YHJFPSHEVMCNKC-UHFFFAOYSA-N

Cite this record

CBID:292675 http://www.chembase.cn/molecule-292675.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-bromo-6-chloropyridine-3-carboxylate
IUPAC Traditional name
methyl 2-bromo-6-chloropyridine-3-carboxylate
Synonyms
Methyl 2-bromo-6-chloronicotinate
CAS Number
1214335-05-3
PubChem SID
180678206
PubChem CID
46311194

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD241534 Please log in.
Data Source Data ID
PubChem 46311194 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5575469  LogD (pH = 7.4) 2.5575469 
Log P 2.5575469  Molar Refractivity 50.2575 cm3
Polarizability 18.93888 Å3 Polar Surface Area 39.19 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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