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124797-01-9 molecular structure
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ethyl 2-(chloromethyl)pyridine-3-carboxylate

ChemBase ID: 802168
Molecular Formular: C9H10ClNO2
Molecular Mass: 199.6342
Monoisotopic Mass: 199.04000625
SMILES and InChIs

SMILES:
O(C(=O)c1cccnc1CCl)CC
Canonical SMILES:
CCOC(=O)c1cccnc1CCl
InChI:
InChI=1S/C9H10ClNO2/c1-2-13-9(12)7-4-3-5-11-8(7)6-10/h3-5H,2,6H2,1H3
InChIKey:
PXJWOQNJCGKGAT-UHFFFAOYSA-N

Cite this record

CBID:802168 http://www.chembase.cn/molecule-802168.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-(chloromethyl)pyridine-3-carboxylate
IUPAC Traditional name
ethyl 2-(chloromethyl)pyridine-3-carboxylate
Synonyms
ETHYL 2-(CHLOROMETHYL)NICOTINATE
CAS Number
124797-01-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O18577 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O18577 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7843169  LogD (pH = 7.4) 1.784569 
Log P 1.7845722  Molar Refractivity 50.0197 cm3
Polarizability 19.398674 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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