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872624-52-7 molecular structure
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methyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate

ChemBase ID: 293196
Molecular Formular: C9H7F3INO2
Molecular Mass: 345.0570596
Monoisotopic Mass: 344.94736113
SMILES and InChIs

SMILES:
O=C(OC)c1cc(I)c(C(F)(F)F)cc1N
Canonical SMILES:
COC(=O)c1cc(I)c(cc1N)C(F)(F)F
InChI:
InChI=1S/C9H7F3INO2/c1-16-8(15)4-2-6(13)5(3-7(4)14)9(10,11)12/h2-3H,14H2,1H3
InChIKey:
ILCBGAMVQYUDFL-UHFFFAOYSA-N

Cite this record

CBID:293196 http://www.chembase.cn/molecule-293196.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate
IUPAC Traditional name
methyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate
Synonyms
Methyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate
CAS Number
872624-52-7
MDL Number
MFCD11111107
PubChem SID
180678727
PubChem CID
53436880

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD249767 Please log in.
Data Source Data ID
PubChem 53436880 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.22008  H Acceptors
H Donor LogD (pH = 5.5) 3.6045818 
LogD (pH = 7.4) 3.6045897  Log P 3.6045897 
Molar Refractivity 62.1199 cm3 Polarizability 22.7653 Å3
Polar Surface Area 52.32 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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