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Basic Information
CAS No.: 90029-73-5
Name: 9-(3-oxoprop-1-enyl)adenine
Molecular Structure:
Molecular Structure of 90029-73-5 (9-(3-oxoprop-1-enyl)adenine)
Formula: C8H7 N5 O
Molecular Weight: 189.176
Synonyms: 9-(3-oxoprop-1-enyl)adenine
Density: 1.53g/cm3
Boiling Point: 486.8°Cat760mmHg
Flash Point: 248.2°C
Safety: Mutation data reported. When heated to decomposition it emits toxic vapors of NOx.
PSA: 86.69000
LogP: 0.65930
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Chemistry

Molecule structure of Adenine propenal (CAS NO.90029-73-5):

IUPAC Name: (E)-3-(6-Aminopurin-9-yl)prop-2-enal 
Molecular Weight: 189.17408 g/mol
Molecular Formula: C8H7N5O 
Density: 1.53 g/cm3 
Boiling Point: 486.8 °C at 760 mmHg 
Flash Point: 248.2 °C
Index of Refraction: 1.748
Molar Refractivity: 50.19 cm3
Molar Volume: 123.3 cm3
Polarizability: 19.9×10-24 cm3
Surface Tension: 72.4 dyne/cm 
Enthalpy of Vaporization: 75.26 kJ/mol
Vapour Pressure: 1.25E-09 mmHg at 25 °C
XLogP3: -0.3
H-Bond Donor: 1
H-Bond Acceptor: 5
Rotatable Bond Count: 2
Tautomer Count: 3
Exact Mass: 189.06506
MonoIsotopic Mass: 189.06506
Topological Polar Surface Area: 86.7
Heavy Atom Count: 14
Complexity: 244
Canonical SMILES: C1=NC2=C(C(=N1)N)N=CN2C=CC=O
Isomeric SMILES: C1=NC2=C(C(=N1)N)N=CN2/C=C/C=O
InChI: InChI=1S/C8H7N5O/c9-7-6-8(11-4-10-7)13(5-12-6)2-1-3-14/h1-5H,(H2,9,10,11)/b2-1+
InChIKey of Adenine propenal (CAS NO.90029-73-5): LYXOMQKQLZJTQN-OWOJBTEDSA-N

Toxicity Data With Reference

1.    

add-ctl-oth 0.5 mmol/L/24H

     CRTOEC    Chemical Research in Toxicology. 13 (2000),1235.
2.    

mic-sat 0.1 µmol/plate/48H

     CRTOEC    Chemical Research in Toxicology. 13 (2000),1235.

Safety Profile

Mutation data reported. When heated to decomposition it emits toxic vapors of NOx.

Specification

 Adenine propenal (CAS NO.90029-73-5) is also named as 9-(3-Oxoprop-1-enyl)adenine ; 3-(6-Amino-9H-purin-9-yl)-2-propenal ; CCRIS 8712 ; 2-Propenal, 3-(6-amino-9H-purin-9-yl)- .