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1142191-73-8 molecular structure
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methyl 3-(2-chloro-4-iodopyridin-3-yl)prop-2-enoate

ChemBase ID: 800444
Molecular Formular: C9H7ClINO2
Molecular Mass: 323.51485
Monoisotopic Mass: 322.92100415
SMILES and InChIs

SMILES:
C(=O)(OC)C=Cc1c(nccc1I)Cl
Canonical SMILES:
COC(=O)C=Cc1c(I)ccnc1Cl
InChI:
InChI=1S/C9H7ClINO2/c1-14-8(13)3-2-6-7(11)4-5-12-9(6)10/h2-5H,1H3
InChIKey:
PFURSIHBCIIRFW-UHFFFAOYSA-N

Cite this record

CBID:800444 http://www.chembase.cn/molecule-800444.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-(2-chloro-4-iodopyridin-3-yl)prop-2-enoate
IUPAC Traditional name
methyl 3-(2-chloro-4-iodopyridin-3-yl)prop-2-enoate
Synonyms
Methyl 3-(2-chloro-4-iodopyridin-3-yl)acrylate
CAS Number
1142191-73-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O16436 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O16436 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) 3.0508063  LogD (pH = 7.4) 3.0508075 
Log P 3.0508075  Molar Refractivity 64.9007 cm3
Polarizability 24.673162 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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