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Cas Database |
| Name |
Theophylline-7-acetic acid |
EINECS | 211-490-2 |
| CAS No. | 652-37-9 | Density | 1.64 g/cm3 |
| PSA | 99.12000 | LogP | -1.48170 |
| Solubility | N/A | Melting Point |
270-272 °C |
| Formula | C9H10N4O4 | Boiling Point | 555.7 °C at 760 mmHg |
| Molecular Weight | 238.203 | Flash Point | 289.9 °C |
| Transport Information | N/A | Appearance | White solid |
| Safety | 26-36 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxopurine-7-aceticacid;7-(Carboxymethyl)theophylline;7-Theophyllineacetic acid;7-Theophyllinylacetic acid;Acefylline;Acephylline;Carboxymethyltheophylline;N-7-Theophyllineacetic acid;NSC 52996;Theophyllineacetic acid;Purine-7-aceticacid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo- (6CI,7CI,8CI); |
Article Data | 20 |
Theophylline-7-acetic acid Chemical Properties
The Molecular Structure of Theophylline-7-acetic acid (CAS NO.652-37-9):
IUPAC Name: 2-(1,3-Dimethyl-2,6-dioxopurin-7-yl)acetic acid
Molecular Formula: C9H10N4O4
Molecular Weight: 238.20g/mol
Melting Point: 270 - 272ºC
Freely Rotating Bonds: 2
Polar Surface Area: 84.74 Å2
Index of Refraction: 1.713
Molar Refractivity: 56.88 cm3
Molar Volume: 145 cm3
Polarizability: 22.54 ×10-24cm3
Surface Tension: 71.7 dyne/cm
Density: 1.64 g/cm3
Flash Point: 289.9 °C
Enthalpy of Vaporization: 88.08 kJ/mol
Boiling Point: 555.7 °C at 760 mmHg
Vapour Pressure: 3.48E-13 mmHg at 25°C
InChI
InChI=1/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15)
Smiles
O=c1n(C)c(=O)c2c(ncn2CC(=O)O)n1C
Product Categories: Organic acids
Other names: Theophylline-7-acetic acid ; Theophyllineacetic acid ; 1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxo-purine-7-aceticaci ; 1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxopurine-7-aceticacid ; 7-(Carboxymethyl)theophylline ; 7-Theophyllinylaceticacid ; acephylline ; Acidetheophylline-ethanoique-7
Theophylline-7-acetic acid Toxicity Data With Reference
| 1. | mouse LD50: 1180mg/kg | Journal of Pharmacology and Experimental Therapeutics. Vol. 116, Pg. 343, 1956. | ||
| 2. | mouse LD50: > 500mg/kg | United States Patent Document. Vol. #4035366, | ||
| 3. | mouse LD50: 2733mg/kg | Journal of Pharmacology and Experimental Therapeutics. Vol. 116, Pg. 343, 1956. | ||
| 4. | rat LD50: > 500mg/kg | United States Patent Document. Vol. #4035366, | ||
| 5. | rat LD50: 900mg/kg | French Demande Patent Document. Vol. #2220256, |
Theophylline-7-acetic acid Safety Profile
Hazard Codes: 
Xi
Risk Statements: 36/37/38
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36: Wear suitable protective clothing.
WGK Germany: 2
RTECS: UO7451300
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