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Cas Database |
| Name |
N-(5H-Purin-6-yl)benzamide |
EINECS | 629-048-6 |
| CAS No. | 4005-49-6 | Density | 1.491 g/cm3 |
| PSA | 83.56000 | LogP | 1.67820 |
| Solubility | Insoluble in water | Melting Point |
242-244 °C |
| Formula | C12H9N5O | Boiling Point | 443.7 °C at 760 mmHg |
| Molecular Weight | 239.236 | Flash Point | 222.2 °C |
| Transport Information | N/A | Appearance | White crystal |
| Safety | 36/37 | Risk Codes | 22-43 |
| Molecular Structure |
|
Hazard Symbols |
 Xn,  Xi
|
| Synonyms |
Adenine,N-benzoyl- (7CI);Adenine, N6-benzoyl- (6CI);Benzamide, N-1H-purin-6-yl-(9CI);Benzamide, N-purin-6-yl- (8CI);1H-Purine, 6-(benzoylamino)-;6-(Benzoylamino)purine;6-Benzamidopurine;6-Benzoyladenine;6-N-Benzoyladenine;N-Benzoyladenine;N6-Benzoyladenine;NSC 98641;Benzamide,N-9H-purin-6-yl-; |
Article Data | 11 |
N-(5H-Purin-6-yl)benzamide Chemical Properties
Molecule structure of N-(5H-Purin-6-yl)benzamide (CAS NO.4005-49-6):
IUPAC Name: N-(7H-Purin-6-yl)benzamide
Molecular Weight: 239.23276 g/mol
Molecular Formula: C12H9N5O
Density: 1.491 g/cm3
Melting Point: 242-244 °C
Boiling Point: 443.7 °C at 760 mmHg
Flash Point: 222.2 °C
Index of Refraction: 1.781
Molar Refractivity: 67.37 cm3
Molar Volume: 160.4 cm3
Surface Tension: 89 dyne/cm
Enthalpy of Vaporization: 70.14 kJ/mol
Vapour Pressure: 4.53E-08 mmHg at 25 °C
Storage Temp.: 2-8 °C
XLogP3-AA: 1.3
H-Bond Donor: 2
H-Bond Acceptor: 4
Rotatable Bond Count: 2
Tautomer Count: 12
Exact Mass: 239.08071
MonoIsotopic Mass: 239.08071
Topological Polar Surface Area: 83.6
Heavy Atom Count: 18
Canonical SMILES: C1=CC=C(C=C1)C(=O)NC2=NC=NC3=C2NC=N3
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
Product Categories: Purine; Biochemistry; Nucleobases and their analogs; Nucleosides, Nucleotides & Related Reagents; Biochemicals and Reagents; Nucleoside Analogs; Nucleosides, Nucleotides, Oligonucleotides
N-(5H-Purin-6-yl)benzamide Safety Profile
Hazard Codes: 
Xn, 
Xi
Risk Statements: 22-43
R22:Harmful if swallowed.
R43:May cause sensitization by skin contact.
Safety Statements: 36/37
S36/37:Wear suitable protective clothing and gloves.
WGK Germany: 3
Hazard Note: Irritant
MSDS: Information
N-(5H-Purin-6-yl)benzamide Specification
N-(5H-Purin-6-yl)benzamide (CAS NO.4005-49-6) is also named as Benzamide, N-9H-purin-6-yl- ; N-(3H-Purin-6-yl)benzamide ; N-(9H-Purin-6-yl)benzamide ; N-(9H-Purin-6-yl)benzolcarboxamid ; 6-Benzoylaminopurine ; Adenine, N-benzoyl- ; Benzamide, N-1H-purin-6-yl- ; N6-Benzoyladenine . N-(5H-Purin-6-yl)benzamide (CAS NO.4005-49-6) is white crystal.
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