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76780-97-7 molecular structure
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2-chloro-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine

ChemBase ID: 54623
Molecular Formular: C7H8ClN3
Molecular Mass: 169.61152
Monoisotopic Mass: 169.04067495
SMILES and InChIs

SMILES:
n1c(c2c(nc1Cl)CCC2)N
Canonical SMILES:
Clc1nc(N)c2c(n1)CCC2
InChI:
InChI=1S/C7H8ClN3/c8-7-10-5-3-1-2-4(5)6(9)11-7/h1-3H2,(H2,9,10,11)
InChIKey:
FLSZZRQYAPQBEO-UHFFFAOYSA-N

Cite this record

CBID:54623 http://www.chembase.cn/molecule-54623.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
IUPAC Traditional name
2-chloro-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
Synonyms
2-Chloro-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
2-Chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
4-Amino-2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine 95+%
CAS Number
76780-97-7
MDL Number
MFCD18651772
PubChem SID
162059386
PubChem CID
10241226

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10241226 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6039765  LogD (pH = 7.4) 1.6054007 
Log P 1.6054189  Molar Refractivity 45.6922 cm3
Polarizability 16.35296 Å3 Polar Surface Area 51.8 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
265 - 267 °C expand Show data source
265-267°C expand Show data source
Storage Warning
Harmful expand Show data source
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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