Basic information
- Name:
7H-Purine-7-aceticacid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-
- Superlist Name:
- Theophylline-7-acetic acid
- CAS No.:
652-37-9
- Molecular Structure:
- Formula:
- C9H10N4O4
- Molecular Weight:
- 238.20
- 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);
- EINECS:
- 211-490-2
- Density:
- 1.64 g/cm3
- Melting Point:
- 270-272 °C
- Boiling Point:
- 555.7 °C at 760 mmHg
- Flash Point:
- 289.9 °C
- Appearance:
- White solid
- Hazard Symbols:
Xi- Risk Codes:
- 36/37/38
- Safety Description:
- 26-36 Details
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Chemistry
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
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, |
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