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923595-58-8 molecular structure
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5-chloro-3-iodopyrazolo[1,5-a]pyrimidine

ChemBase ID: 68273
Molecular Formular: C6H3ClIN3
Molecular Mass: 279.46559
Monoisotopic Mass: 278.90602279
SMILES and InChIs

SMILES:
c12nc(ccn1ncc2I)Cl
Canonical SMILES:
Clc1ccn2c(n1)c(I)cn2
InChI:
InChI=1S/C6H3ClIN3/c7-5-1-2-11-6(10-5)4(8)3-9-11/h1-3H
InChIKey:
OPASGSRWIMSJGT-UHFFFAOYSA-N

Cite this record

CBID:68273 http://www.chembase.cn/molecule-68273.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-3-iodopyrazolo[1,5-a]pyrimidine
IUPAC Traditional name
5-chloro-3-iodopyrazolo[1,5-a]pyrimidine
Synonyms
5-Chloro-3-iodopyrazolo[1,5-a]pyrimidine
CAS Number
923595-58-8
MDL Number
MFCD13193346
PubChem SID
162034005
PubChem CID
46941644

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46941644 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4061337  LogD (pH = 7.4) 2.406139 
Log P 2.406139  Molar Refractivity 63.0022 cm3
Polarizability 19.782003 Å3 Polar Surface Area 30.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
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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