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423178-18-1 molecular structure
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2-(carboxymethyl)-5-iodobenzoic acid

ChemBase ID: 802793
Molecular Formular: C9H7IO4
Molecular Mass: 306.05395
Monoisotopic Mass: 305.9389067
SMILES and InChIs

SMILES:
c1(C(=O)O)c(ccc(c1)I)CC(=O)O
Canonical SMILES:
OC(=O)Cc1ccc(cc1C(=O)O)I
InChI:
InChI=1S/C9H7IO4/c10-6-2-1-5(3-8(11)12)7(4-6)9(13)14/h1-2,4H,3H2,(H,11,12)(H,13,14)
InChIKey:
MLOZRUIGTDCKPA-UHFFFAOYSA-N

Cite this record

CBID:802793 http://www.chembase.cn/molecule-802793.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(carboxymethyl)-5-iodobenzoic acid
IUPAC Traditional name
2-(carboxymethyl)-5-iodobenzoic acid
Synonyms
2-(CARBOXYMETHYL)-5-IODOBENZOIC ACID
CAS Number
423178-18-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O19342 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O19342 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.7247183  H Acceptors
H Donor LogD (pH = 5.5) -2.1784115 
LogD (pH = 7.4) -4.562088  Log P 2.1975214 
Molar Refractivity 57.9843 cm3 Polarizability 22.320168 Å3
Polar Surface Area 74.6 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

INTERNET

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