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20776-52-7 molecular structure
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2-amino-6-iodobenzoic acid

ChemBase ID: 246685
Molecular Formular: C7H6INO2
Molecular Mass: 263.03251
Monoisotopic Mass: 262.94432644
SMILES and InChIs

SMILES:
c1(C(=O)O)c(N)cccc1I
Canonical SMILES:
OC(=O)c1c(N)cccc1I
InChI:
InChI=1S/C7H6INO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,9H2,(H,10,11)
InChIKey:
PSQOLYZSEHSFLC-UHFFFAOYSA-N

Cite this record

CBID:246685 http://www.chembase.cn/molecule-246685.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-6-iodobenzoic acid
IUPAC Traditional name
2-amino-6-iodobenzoic acid
Synonyms
2-amino-6-iodobenzoic acid
CAS Number
20776-52-7
MDL Number
MFCD07774160
PubChem SID
164302595
PubChem CID
12761007

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12761007 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1828904  H Acceptors
H Donor LogD (pH = 5.5) 0.84426105 
LogD (pH = 7.4) -0.7898941  Log P 2.3808472 
Molar Refractivity 51.3771 cm3 Polarizability 19.15588 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
131 - 133°C expand Show data source
Hydrophobicity(logP)
1.748 expand Show data source
Purity
95% expand Show data source
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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