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2036-13-7 molecular structure
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1H-purine-6-carbonitrile

ChemBase ID: 108783
Molecular Formular: C6H3N5
Molecular Mass: 145.12152
Monoisotopic Mass: 145.03884512
SMILES and InChIs

SMILES:
N#Cc1c2ncnc2nc[nH]1
Canonical SMILES:
N#Cc1[nH]cnc2c1ncn2
InChI:
InChI=1S/C6H3N5/c7-1-4-5-6(10-2-8-4)11-3-9-5/h2-3H,(H,8,9,10,11)
InChIKey:
NHYQQYMSESLQDX-UHFFFAOYSA-N

Cite this record

CBID:108783 http://www.chembase.cn/molecule-108783.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H-purine-6-carbonitrile
IUPAC Traditional name
6-cyanopurine
Synonyms
6-CYANOPURINE
CAS Number
2036-13-7
PubChem SID
162094345
PubChem CID
74858

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05208704 external link Add to cart Please log in.
Data Source Data ID
PubChem 74858 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9388955  H Acceptors
H Donor LogD (pH = 5.5) -1.106517 
LogD (pH = 7.4) -1.1971278  Log P -0.20645529 
Molar Refractivity 38.5552 cm3 Polarizability 14.080947 Å3
Polar Surface Area 78.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05208704 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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