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-
Name
ISOCAFFEINE
- EINECS 208-267-7
- CAS No. 519-32-4
- Article Data17
- CAS DataBase
- Density 1.45 g/cm3
- Solubility
- Melting Point 288-290°C (dec.)
- Formula C8H10N4O2
- Boiling Point 416.8 °C at 760 mmHg
- Molecular Weight 194.193
- Flash Point 205.9 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Isocaffeine(6CI,7CI,8CI);1,3,9-Trimethylxanthine;9-Methyltheophylline;NSC 28332;
- PSA 61.82000
- LogP -1.02930
1H-Purine-2,6-dione,3,9-dihydro-1,3,9-trimethyl- Specification
The CAS register number of 1H-Purine-2,6-dione,3,9-dihydro-1,3,9-trimethyl- is 519-32-4. It also can be called as 1,3,9-Trimethylxanthine and the systematic name about this chemical is 1,3,9-trimethyl-3,9-dihydro-1H-purine-2,6-dione. The molecular formula about this chemical is C8H10N4O2 and the molecular weight is 194.19.
Physical properties about 1H-Purine-2,6-dione,3,9-dihydro-1,3,9-trimethyl- are: (1)ACD/LogP: -0.13; (2)ACD/LogD (pH 5.5): -0.13; (3)ACD/LogD (pH 7.4): -0.13; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 20.22; (7)ACD/KOC (pH 7.4): 20.22; (8)#H bond acceptors: 6; (9)Polar Surface Area: 58.44 Å2; (10)Index of Refraction: 1.679; (11)Molar Refractivity: 50.38 cm3; (12)Molar Volume: 133.3 cm3; (13)Polarizability: 19.97x10-24cm3; (14)Surface Tension: 55.7 dyne/cm; (15)Density: 1.45 g/cm3; (16)Flash Point: 205.9 °C; (17)Enthalpy of Vaporization: 67.01 kJ/mol; (18)Boiling Point: 416.8 °C at 760 mmHg; (19)Vapour Pressure: 3.72E-07 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C2c1ncn(c1N(C(=O)N2C)C)C
(2)InChI: InChI=1/C8H10N4O2/c1-10-4-9-5-6(10)11(2)8(14)12(3)7(5)13/h4H,1-3H3
(3)InChIKey: LPHGQDQBBGAPDZ-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C8H10N4O2/c1-10-4-9-5-6(10)11(2)8(14)12(3)7(5)13/h4H,1-3H3
(5)Std. InChIKey: LPHGQDQBBGAPDZ-UHFFFAOYSA-N
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