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1060803-19-1 molecular structure
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5-iodo-1H-1,3-benzodiazol-2-amine

ChemBase ID: 810734
Molecular Formular: C7H6IN3
Molecular Mass: 259.04711
Monoisotopic Mass: 258.96064521
SMILES and InChIs

SMILES:
c12[nH]c(nc1cc(cc2)I)N
Canonical SMILES:
Ic1ccc2c(c1)nc([nH]2)N
InChI:
InChI=1S/C7H6IN3/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H3,9,10,11)
InChIKey:
ZWCSKUASORKDRC-UHFFFAOYSA-N

Cite this record

CBID:810734 http://www.chembase.cn/molecule-810734.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-iodo-1H-1,3-benzodiazol-2-amine
IUPAC Traditional name
5-iodo-1H-1,3-benzodiazol-2-amine
Synonyms
5-IODO-1H-BENZIMIDAZOLE-2-AMINE
CAS Number
1060803-19-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O29541 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O29541 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.477483  H Acceptors
H Donor LogD (pH = 5.5) 0.65281224 
LogD (pH = 7.4) 1.4515114  Log P 2.0437725 
Molar Refractivity 52.5047 cm3 Polarizability 20.870108 Å3
Polar Surface Area 54.7 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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