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126053-15-4 molecular structure
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4-chloro-5H,6H,7H-cyclopenta[b]pyridin-7-ol

ChemBase ID: 69076
Molecular Formular: C8H8ClNO
Molecular Mass: 169.60822
Monoisotopic Mass: 169.02944156
SMILES and InChIs

SMILES:
c12c(c(ccn1)Cl)CCC2O
Canonical SMILES:
OC1CCc2c1nccc2Cl
InChI:
InChI=1S/C8H8ClNO/c9-6-3-4-10-8-5(6)1-2-7(8)11/h3-4,7,11H,1-2H2
InChIKey:
OXHBZGCVWSXMNS-UHFFFAOYSA-N

Cite this record

CBID:69076 http://www.chembase.cn/molecule-69076.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-5H,6H,7H-cyclopenta[b]pyridin-7-ol
IUPAC Traditional name
4-chloro-5H,6H,7H-cyclopenta[b]pyridin-7-ol
Synonyms
4-Chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
CAS Number
126053-15-4
MDL Number
MFCD13152137
PubChem SID
162034805
PubChem CID
56965735

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 56965735 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.709451  H Acceptors
H Donor LogD (pH = 5.5) 1.3580375 
LogD (pH = 7.4) 1.3699986  Log P 1.3701537 
Molar Refractivity 42.6555 cm3 Polarizability 16.660843 Å3
Polar Surface Area 33.12 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
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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