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118802-40-7 molecular structure
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4-chloro-2-methyl-5H,6H,7H-cyclopenta[d]pyrimidine

ChemBase ID: 309569
Molecular Formular: C8H9ClN2
Molecular Mass: 168.62346
Monoisotopic Mass: 168.04542598
SMILES and InChIs

SMILES:
n1c(c2c(nc1C)CCC2)Cl
Canonical SMILES:
Cc1nc(Cl)c2c(n1)CCC2
InChI:
InChI=1S/C8H9ClN2/c1-5-10-7-4-2-3-6(7)8(9)11-5/h2-4H2,1H3
InChIKey:
LAXXXFLVHDQNLA-UHFFFAOYSA-N

Cite this record

CBID:309569 http://www.chembase.cn/molecule-309569.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-2-methyl-5H,6H,7H-cyclopenta[d]pyrimidine
IUPAC Traditional name
4-chloro-2-methyl-5H,6H,7H-cyclopenta[d]pyrimidine
Synonyms
4-chloro-2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CAS Number
118802-40-7
MDL Number
MFCD14648013

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2906704  LogD (pH = 7.4) 2.291372 
Log P 2.291381  Molar Refractivity 45.6702 cm3
Polarizability 16.896357 Å3 Polar Surface Area 25.78 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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