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2214-03-1 molecular structure
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1H,4H,5H,6H-cyclopenta[c]pyrazole hydrochloride

ChemBase ID: 61013
Molecular Formular: C6H9ClN2
Molecular Mass: 144.60206
Monoisotopic Mass: 144.04542598
SMILES and InChIs

SMILES:
c12c(CCC1)n[nH]c2.Cl
Canonical SMILES:
C1Cc2c(C1)c[nH]n2.Cl
InChI:
InChI=1S/C6H8N2.ClH/c1-2-5-4-7-8-6(5)3-1;/h4H,1-3H2,(H,7,8);1H
InChIKey:
KYVKQPXIUOSMHV-UHFFFAOYSA-N

Cite this record

CBID:61013 http://www.chembase.cn/molecule-61013.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H,4H,5H,6H-cyclopenta[c]pyrazole hydrochloride
2H,4H,5H,6H-cyclopenta[c]pyrazole hydrochloride
IUPAC Traditional name
1H,4H,5H,6H-cyclopenta[c]pyrazole hydrochloride
2H,4H,5H,6H-cyclopenta[c]pyrazole hydrochloride
Synonyms
1,4,5,6-Tetrahydrocyclopenta[c]pyrazole hydrochloride
2,4,5,6-Tetrahydrocyclopenta[ c]pyrazole hydrochloride
1,4,5,6-Tetrahydrocyclopenta[c]pyrazole hydrochloride
CAS Number
2214-03-1
MDL Number
MFCD11983586
MFCD22199248
PubChem SID
162026754
PubChem CID
53398963

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.584605  H Acceptors
H Donor LogD (pH = 5.5) 1.0488286 
LogD (pH = 7.4) 1.0492042  Log P 1.049209 
Molar Refractivity 32.6581 cm3 Polarizability 11.772012 Å3
Polar Surface Area 28.68 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
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
Empirical Formula (Hill Notation)
C6H9ClN2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR01038 external link
Analysis Note
may contain up to 1 eq HCl
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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