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83942-13-6 molecular structure
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4-chloro-5H,6H,7H-cyclopenta[d]pyrimidine

ChemBase ID: 53138
Molecular Formular: C7H7ClN2
Molecular Mass: 154.59688
Monoisotopic Mass: 154.02977591
SMILES and InChIs

SMILES:
c12c(ncnc1Cl)CCC2
Canonical SMILES:
Clc1ncnc2c1CCC2
InChI:
InChI=1S/C7H7ClN2/c8-7-5-2-1-3-6(5)9-4-10-7/h4H,1-3H2
InChIKey:
QFBRTAZCGKXPJK-UHFFFAOYSA-N

Cite this record

CBID:53138 http://www.chembase.cn/molecule-53138.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-5H,6H,7H-cyclopenta[d]pyrimidine
IUPAC Traditional name
4-chloro-5H,6H,7H-cyclopenta[d]pyrimidine
Synonyms
4-Chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine
4-chloro-5H,6H,7H-cyclopenta[d]pyrimidine
CAS Number
83942-13-6
MDL Number
MFCD12755922
PubChem SID
162057901
PubChem CID
13312449

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13312449 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7554797  LogD (pH = 7.4) 1.7555578 
Log P 1.7555588  Molar Refractivity 41.0458 cm3
Polarizability 15.138912 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
39 - 41°C expand Show data source
Hydrophobicity(logP)
1.452 expand Show data source
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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