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4005-49-6 molecular structure
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N-(9H-purin-6-yl)benzamide

ChemBase ID: 75345
Molecular Formular: C12H9N5O
Molecular Mass: 239.23276
Monoisotopic Mass: 239.08070993
SMILES and InChIs

SMILES:
n1cnc2c(c1NC(=O)c1ccccc1)nc[nH]2
Canonical SMILES:
O=C(c1ccccc1)Nc1ncnc2c1nc[nH]2
InChI:
InChI=1S/C12H9N5O/c18-12(8-4-2-1-3-5-8)17-11-9-10(14-6-13-9)15-7-16-11/h1-7H,(H2,13,14,15,16,17,18)
InChIKey:
QQJXZVKXNSFHRI-UHFFFAOYSA-N

Cite this record

CBID:75345 http://www.chembase.cn/molecule-75345.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(9H-purin-6-yl)benzamide
N-(7H-purin-6-yl)benzamide
IUPAC Traditional name
adenine,6N-benzoyl
N-(7H-purin-6-yl)benzamide
Synonyms
6-(Benzoylamino)-9H-purine
N-(9H-Purin-6-yl)benzamide 94%
N-Benzoyladenine
N-Benzoylaminopurine
N6-Benzoyladenine
N-(7H-Purin-6-yl)benzamide
N6-BENZOYLADENINE
N-苄基氨基嘌呤
CAS Number
4005-49-6
MDL Number
MFCD00037927
MFCD00443632
Beilstein Number
20585
PubChem SID
162040263
24891827
PubChem CID
97075

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.713569  H Acceptors
H Donor LogD (pH = 5.5) 1.3891561 
LogD (pH = 7.4) 1.3878878  Log P 1.389798 
Molar Refractivity 67.4324 cm3 Polarizability 24.82439 Å3
Polar Surface Area 83.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
241-244°C expand Show data source
Storage Condition
2-8°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-43 expand Show data source
Safety Statements
36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H317 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥99% expand Show data source
98% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
Sigma Aldrich - B5258 external link
Application
N6-Benzoyladenine is used in the organic synthesis of adenine derivative molecules such as bicyclic adenine nucleoside via a condensation reaction between L-threo-pentofuranose derivative 1 and 6-N-benzoyladenine and to produce oxy-peptide nucleic acids.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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