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13875-63-3 molecular structure
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1H-imidazo[2,1-f]purine

ChemBase ID: 153489
Molecular Formular: C7H5N5
Molecular Mass: 159.1481
Monoisotopic Mass: 159.05449519
SMILES and InChIs

SMILES:
c1cn2cnc3c(c2n1)[nH]cn3
Canonical SMILES:
c1nc2c([nH]1)c1nccn1cn2
InChI:
InChI=1S/C7H5N5/c1-2-12-4-11-6-5(7(12)8-1)9-3-10-6/h1-4H,(H,9,10)
InChIKey:
OGVOXGPIHFKUGM-UHFFFAOYSA-N

Cite this record

CBID:153489 http://www.chembase.cn/molecule-153489.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H-imidazo[2,1-f]purine
IUPAC Traditional name
ethenoadenine
Synonyms
1,N6-Ethenoadenine
CAS Number
13875-63-3
MDL Number
MFCD00056763
PubChem SID
162247628
24894535
PubChem CID
104994

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 104994 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 44.6157 cm3 Polarizability 16.078934 Å3
Polar Surface Area 58.87 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 9.19333 
H Acceptors H Donor
LogD (pH = 5.5) -1.2951381  LogD (pH = 7.4) -0.8464144 
Log P -0.82754195 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Empirical Formula (Hill Notation)
C7H5N5 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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