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27913-58-2 molecular structure
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4-(4-iodophenyl)butanoic acid

ChemBase ID: 144573
Molecular Formular: C10H11IO2
Molecular Mass: 290.09761
Monoisotopic Mass: 289.98037759
SMILES and InChIs

SMILES:
c1cc(ccc1CCCC(=O)O)I
Canonical SMILES:
OC(=O)CCCc1ccc(cc1)I
InChI:
InChI=1S/C10H11IO2/c11-9-6-4-8(5-7-9)2-1-3-10(12)13/h4-7H,1-3H2,(H,12,13)
InChIKey:
OGOMLUBUDYFIOG-UHFFFAOYSA-N

Cite this record

CBID:144573 http://www.chembase.cn/molecule-144573.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-iodophenyl)butanoic acid
IUPAC Traditional name
4-(4-iodophenyl)butanoic acid
Synonyms
4-Iodobenzenebutanoic acid
4-(p-Iodophenyl)butyric acid
4-(对碘苯基)丁酸
CAS Number
27913-58-2
MDL Number
MFCD00063353
PubChem SID
24896076
162238785
PubChem CID
4645427

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
I5634 external link Add to cart Please log in.
Data Source Data ID
PubChem 4645427 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5951939  H Acceptors
H Donor LogD (pH = 5.5) 1.5290823 
LogD (pH = 7.4) 0.0843653  Log P 3.429076 
Molar Refractivity 59.9301 cm3 Polarizability 23.386475 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% expand Show data source
Empirical Formula (Hill Notation)
C10H11IO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - I5634 external link
Packaging
5 g in poly bottle
Application
Reactant involved in:
• Synthesis of meta- and paracyclophanes containing unsaturated amino acids1
• Intramolecular Friedel-Crafts reactions for synthesis of 1-tetralones2Involved in investigations of pharmacological activity pertaining to:
• Apoptosis, proliferation, and histon deacetylase activity in human colorectal cancer cells3,4
• Portable albumin binders for extending the half-life of contrast agents5

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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