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643-20-9 molecular structure
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hexahydro-1H-pyrrolizine

ChemBase ID: 129204
Molecular Formular: C7H13N
Molecular Mass: 111.18482
Monoisotopic Mass: 111.10479942
SMILES and InChIs

SMILES:
N12CCCC1CCC2
Canonical SMILES:
C1CN2C(C1)CCC2
InChI:
InChI=1S/C7H13N/c1-3-7-4-2-6-8(7)5-1/h7H,1-6H2
InChIKey:
ADRDEXBBJTUCND-UHFFFAOYSA-N

Cite this record

CBID:129204 http://www.chembase.cn/molecule-129204.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
hexahydro-1H-pyrrolizine
IUPAC Traditional name
pyrrolizidine
Synonyms
Hexahydropyrrolizine
Pyrrolizidine
CAS Number
643-20-9
PubChem SID
162223501
PubChem CID
12558
Chemspider ID
12039
Wikipedia Title
Pyrrolizidine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.43522  LogD (pH = 7.4) -2.1719048 
Log P 1.0615314  Molar Refractivity 34.7403 cm3
Polarizability 13.705201 Å3 Polar Surface Area 3.24 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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