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| CAS No.: | 89367-92-0 |
|---|---|
| Name: | 5(4'-hydroxybenzylidenoimino)-3-methylisothiazolo(5,4-d)pyrimidine-(7H)-4,6-dione |
| Molecular Structure: | |
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| Formula: | C13H10 N4 O3 S |
| Molecular Weight: | 301.30 |
| Synonyms: | IP 10; IP10 (neoplasm inhibitor) |
| Density: | 1.61g/cm3 |
| Boiling Point: | 486.8°C at 760 mmHg |
| Flash Point: | 248.2°C |
| Safety: | Poison by intravenous and intraperitoneal routes. When heated to decomposition it emits toxic fumes of SOx and NOx. |
| PSA: | 125.09000 |
| LogP: | 0.65020 |
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Chemistry
Molecular Formula: C13H10N4O3S
Molecular Weight: 302.3085g/mol
Mol File: 89367-92-0.mol
XLogP3-AA: 1.2
H-Bond Donor: 2
H-Bond Acceptor: 5
IUPAC Name: 3-methyl-5-[(4-oxocyclohexa-2,5-dien-1-ylidene)methylamino]-2H-[1,2]thiazolo[5,4-d]pyrimidine-4,6-dione
Canonical SMILES: CC1=C2C(=NC(=O)N(C2=O)NC=C3C=CC(=O)C=C3)SN1
InChI: InChI=1S/C13H10N4O3S/c1-7-10-11(21-16-7)15-13(20)17(12(10)19)14-6-8-2-4-9(18)5-3-8/h2-6,14,16H,1H3
InChIKey: NCAGJAMDRAFFID-UHFFFAOYSA-N
Index of Refraction: 1.776
Molar Refractivity: 78.1 cm3
Molar Volume: 186.7 cm3
Surface Tension: 72 dyne/cm
Density: 1.61 g/cm3
Flash Point: 248.2 °C
Enthalpy of Vaporization: 75.25 kJ/mol
Boiling Point: 486.8 °C at 760 mmHg
Vapour Pressure: 1.26E-09 mmHg at 25 °C
Classification Code of IP-10 (CAS NO.89367-92-0): Antineoplastic agents; Drug / Therapeutic Agent
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 330mg/kg (330mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Archivum Immunologiae et Therapiae Experimentalis. Vol. 31, Pg. 769, 1983. |
| mouse | LD50 | intravenous | 275mg/kg (275mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Archivum Immunologiae et Therapiae Experimentalis. Vol. 31, Pg. 769, 1983. |
| rat | LD50 | intravenous | 535mg/kg (535mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Archivum Immunologiae et Therapiae Experimentalis. Vol. 31, Pg. 769, 1983. |
Safety Profile
Poison by intravenous and intraperitoneal routes. When heated to decomposition it emits toxic fumes of SOx and NOx.
Specification
IP-10 ,its CAS NO. is 89367-92-0,the synonyms is 5-((p-Hydroxybenzylidene)amino)-3-methylisothiazolo(5,4-d)pyrimidine-4,6(5H,7H)-dione ; 5-(4'-Hydroxybenzylidenoimino)-3-methylisothiazolo(5,4-d)pyrimidine-(7H)-4,6-dione ; Isothiazolo(5,4-d)pyrimidine-4,6(5H,7H)-dione, 5-(((4-hydroxyphenyl)methylene)amino)-3-methyl- ; Isothiazolo(5,4-d)pyrimidine-4,6(5H,7H)-dione, 5-((p-hydroxybenzylidene)amino)-3-methyl- .