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Basic Information
CAS No.: 63906-63-8
Name: 1-N-PROPYL-3,7-DIMETHYLXANTHINE
Article Data: 7
Molecular Structure:
Molecular Structure of 63906-63-8 (1-N-PROPYL-3,7-DIMETHYLXANTHINE)
Formula: C10H14 N4 O2
Molecular Weight: 222.28
Synonyms: 1-Propyl-3,7-dimethylxanthine;3,7-Dimethyl-1-propylxanthine; NSC 74791
Density: 1.34g/cm3
Boiling Point: 427°Cat760mmHg
Flash Point: 212°C
Safety: Poison by intravenous route. Human systemic effects by ingestion: change in motor activity, sweating, nausea. When heated to decomposition it emits toxic fumes of NOx.
PSA: 61.82000
LogP: -0.15630
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Chemistry

Product Name: 1-Propyl theobromine (CAS NO.63906-63-8)


Molecular Formula: C10H14N4O2
Molecular Weight: 222.28g/mol
Mol File: 63906-63-8.mol
Boiling point: 427 °C at 760 mmHg
Flash Point: 212 °C
Density: 1.34 g/cm3
Surface Tension: 50.5 dyne/cm
Enthalpy of Vaporization: 68.19 kJ/mol
Vapour Pressure: 1.7E-07 mmHg at 25°C
XLogP3-AA: 0.8
H-Bond Donor: 0
H-Bond Acceptor: 3
Structure Descriptors of 1-Propyl theobromine (CAS NO.63906-63-8):
  IUPAC Name: 3,7-dimethyl-1-propylpurine-2,6-dione
  Canonical SMILES: CCCN1C(=O)C2=C(N=CN2C)N(C1=O)C
  InChI: InChI=1S/C10H14N4O2/c1-4-5-14-9(15)7-8(11-6-12(7)2)13(3)10(14)16/h6H,4-5H2,1-3H3 
  InChIKey: XJKSERUTELYNMR-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

dni-hmn:oth 4 mmol/L

     BIOJAU    Biophysical Journal. 35 (1981),665.
2.    

dns-hmn:oth 1 mmol/L

     BIOJAU    Biophysical Journal. 35 (1981),665.
3.    

orl-hmn TDLo:26 mg/kg:CNS,GIT,SKN

     JPETAB    Journal of Pharmacology and Experimental Therapeutics. 86 (1946),113.
4.    

ivn-mus LD50:126 mg/kg

     JPETAB    Journal of Pharmacology and Experimental Therapeutics. 86 (1946),113.

Safety Profile

Poison by intravenous route. Human systemic effects by ingestion: change in motor activity, sweating, nausea. When heated to decomposition it emits toxic fumes of NOx.

Specification

 1-Propyl theobromine , its CAS NO. is 63906-63-8, the synonyms are 1-n-Propyl-3,7-dimethylxanthine ; 4-26-00-02347 (Beilstein Handbook Reference) ; BRN 0023217 ; Theobromine, 1-propyl- .