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108990-72-3 molecular structure
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5H,6H,7H-cyclopenta[d]pyrimidin-2-amine

ChemBase ID: 61010
Molecular Formular: C7H9N3
Molecular Mass: 135.16646
Monoisotopic Mass: 135.0796473
SMILES and InChIs

SMILES:
n1c(ncc2c1CCC2)N
Canonical SMILES:
Nc1ncc2c(n1)CCC2
InChI:
InChI=1S/C7H9N3/c8-7-9-4-5-2-1-3-6(5)10-7/h4H,1-3H2,(H2,8,9,10)
InChIKey:
WTCJRQDRMMTPHC-UHFFFAOYSA-N

Cite this record

CBID:61010 http://www.chembase.cn/molecule-61010.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5H,6H,7H-cyclopenta[d]pyrimidin-2-amine
IUPAC Traditional name
5H,6H,7H-cyclopenta[d]pyrimidin-2-amine
Synonyms
6,7-Dihydro-5H-cyclopenta[d]pyrimidin-2-amine
6,7-Dihydro-5H-cyclopenta[d]pyrimidin-2-amine
CAS Number
108990-72-3
MDL Number
MFCD09864349
PubChem SID
162026751
PubChem CID
231639

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.482431  H Acceptors
H Donor LogD (pH = 5.5) 0.7642861 
LogD (pH = 7.4) 0.78097975  Log P 0.781197 
Molar Refractivity 39.8261 cm3 Polarizability 14.320567 Å3
Polar Surface Area 51.8 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
Empirical Formula (Hill Notation)
C7H9N3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00289 external link
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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INTERNET

INTERNET

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