Home > Compound List > Compound details
112758-89-1 molecular structure
click picture or here to close

1-phenyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine

ChemBase ID: 30932
Molecular Formular: C13H14N2
Molecular Mass: 198.26366
Monoisotopic Mass: 198.11569846
SMILES and InChIs

SMILES:
c12n(ccc2)CCNC1c1ccccc1
Canonical SMILES:
c1ccc(cc1)C1NCCn2c1ccc2
InChI:
InChI=1S/C13H14N2/c1-2-5-11(6-3-1)13-12-7-4-9-15(12)10-8-14-13/h1-7,9,13-14H,8,10H2
InChIKey:
OJWIBJCTTSRXTB-UHFFFAOYSA-N

Cite this record

CBID:30932 http://www.chembase.cn/molecule-30932.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-phenyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine
IUPAC Traditional name
1-phenyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine
Synonyms
1-Phenyl-1,2,3,4-tetrahydro-pyrrolo[1,2-a]pyrazine
1-phenyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine
CAS Number
112758-89-1
MDL Number
MFCD00297430
PubChem SID
160994239
PubChem CID
2770910

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.21920742  LogD (pH = 7.4) 1.9037596 
Log P 2.3678713  Molar Refractivity 61.1528 cm3
Polarizability 23.904852 Å3 Polar Surface Area 16.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
72 - 74°C expand Show data source
Partition Coefficient
2.53 expand Show data source
Hydrophobicity(logP)
2.005 expand Show data source
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
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle