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865546-36-7 molecular structure
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3-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl}pyridine

ChemBase ID: 113583
Molecular Formular: C12H13N3
Molecular Mass: 199.25172
Monoisotopic Mass: 199.11094743
SMILES and InChIs

SMILES:
c12n(ccc2)CCNC1c1cnccc1
Canonical SMILES:
c1ccc(cn1)C1NCCn2c1ccc2
InChI:
InChI=1S/C12H13N3/c1-3-10(9-13-5-1)12-11-4-2-7-15(11)8-6-14-12/h1-5,7,9,12,14H,6,8H2
InChIKey:
KXMZMHQFHLBPGF-UHFFFAOYSA-N

Cite this record

CBID:113583 http://www.chembase.cn/molecule-113583.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl}pyridine
IUPAC Traditional name
3-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl}pyridine
Synonyms
1-Pyridin-3-yl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine
1-(3-pyridinyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine
CAS Number
865546-36-7
MDL Number
MFCD04440694
PubChem SID
162098028
PubChem CID
2770919

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2770919 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.59331983  LogD (pH = 7.4) 0.91848123 
Log P 1.1501988  Molar Refractivity 58.9959 cm3
Polarizability 22.974548 Å3 Polar Surface Area 29.85 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
1.297 expand Show data source
Purity
90% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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