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446286-61-9 molecular structure
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5-bromo-2-(pyrrolidin-1-yl)pyrimidine

ChemBase ID: 92166
Molecular Formular: C8H10BrN3
Molecular Mass: 228.0891
Monoisotopic Mass: 227.00580934
SMILES and InChIs

SMILES:
N1(c2ncc(cn2)Br)CCCC1
Canonical SMILES:
Brc1cnc(nc1)N1CCCC1
InChI:
InChI=1S/C8H10BrN3/c9-7-5-10-8(11-6-7)12-3-1-2-4-12/h5-6H,1-4H2
InChIKey:
AKQGPROZPHKDMD-UHFFFAOYSA-N

Cite this record

CBID:92166 http://www.chembase.cn/molecule-92166.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2-(pyrrolidin-1-yl)pyrimidine
IUPAC Traditional name
5-bromo-2-(pyrrolidin-1-yl)pyrimidine
Synonyms
5-Bromo-2-(pyrrolidin-1-yl)pyrimidine
CAS Number
446286-61-9
MDL Number
MFCD00483243
PubChem SID
162078864
PubChem CID
6622013

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6622013 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0109143  LogD (pH = 7.4) 2.011113 
Log P 2.0111153  Molar Refractivity 52.2607 cm3
Polarizability 19.192446 Å3 Polar Surface Area 29.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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