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1241674-09-8 molecular structure
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5-iodo-2-methoxy-4-methylbenzoic acid

ChemBase ID: 290187
Molecular Formular: C9H9IO3
Molecular Mass: 292.07043
Monoisotopic Mass: 291.95964215
SMILES and InChIs

SMILES:
O=C(O)c1cc(I)c(C)cc1OC
Canonical SMILES:
COc1cc(C)c(cc1C(=O)O)I
InChI:
InChI=1S/C9H9IO3/c1-5-3-8(13-2)6(9(11)12)4-7(5)10/h3-4H,1-2H3,(H,11,12)
InChIKey:
ZMSRDJONMBQQAD-UHFFFAOYSA-N

Cite this record

CBID:290187 http://www.chembase.cn/molecule-290187.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-iodo-2-methoxy-4-methylbenzoic acid
IUPAC Traditional name
5-iodo-2-methoxy-4-methylbenzoic acid
Synonyms
5-Iodo-2-methoxy-4-methylbenzoic acid
CAS Number
1241674-09-8
PubChem SID
180675718
PubChem CID
46829360

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD228523 Please log in.
Data Source Data ID
PubChem 46829360 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7973015  H Acceptors
H Donor LogD (pH = 5.5) 1.2107214 
LogD (pH = 7.4) -0.34809643  Log P 2.9155233 
Molar Refractivity 58.1811 cm3 Polarizability 22.262152 Å3
Polar Surface Area 46.53 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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