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38470-21-2 molecular structure
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3-[(2-iodophenyl)amino]propanoic acid

ChemBase ID: 806489
Molecular Formular: C9H10INO2
Molecular Mass: 291.08567
Monoisotopic Mass: 290.97562657
SMILES and InChIs

SMILES:
C(=O)(CCNc1c(cccc1)I)O
Canonical SMILES:
OC(=O)CCNc1ccccc1I
InChI:
InChI=1S/C9H10INO2/c10-7-3-1-2-4-8(7)11-6-5-9(12)13/h1-4,11H,5-6H2,(H,12,13)
InChIKey:
PECGTRRLCQNKOA-UHFFFAOYSA-N

Cite this record

CBID:806489 http://www.chembase.cn/molecule-806489.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(2-iodophenyl)amino]propanoic acid
IUPAC Traditional name
3-[(2-iodophenyl)amino]propanoic acid
Synonyms
3-(2-IODOPHENYLAMINO)PROPANOIC ACID
CAS Number
38470-21-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O24160 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O24160 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1893315  H Acceptors
H Donor LogD (pH = 5.5) 0.16059363 
LogD (pH = 7.4) -1.2592304  Log P 1.2046596 
Molar Refractivity 60.3983 cm3 Polarizability 22.768806 Å3
Polar Surface Area 49.33 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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