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| CAS No.: | 2010-06-2 |
|---|---|
| Name: | 2-Amino-4-phenylthiazole |
| Molecular Structure: | |
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| Formula: | C9H8N2S |
| Molecular Weight: | 176.242 |
| Synonyms: | Thiazole,2-amino-4-phenyl- (6CI,7CI,8CI);2-Amino-4-phenyl-1,3-thiazole;2-Amino-4-phenylthiazole;4-Phenyl-1,3-thiazol-2-ylamine;4-Phenyl-2-aminothiazole;4-Phenyl-2-thiazolamine;4-Phenyl-2-thiazolylamine;NSC 2528; |
| EINECS: | 217-926-8 |
| Density: | 1.261g/cm3 |
| Melting Point: | 149-153 °C(lit.) |
| Boiling Point: | 363.4 °C at 760 mmHg |
| Flash Point: | 173.6 °C |
| Hazard Symbols: |
 Xn;  Xi
|
| Risk Codes: | 22-37/38-41 |
| Safety: | 26-36/37/39 |
| PSA: | 67.15000 |
| LogP: | 2.97350 |
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Specification
The 2-Amino-4-phenylthiazole, with CAS registry number 2010-06-2, belongs to the following product categories: (1)Amines; (2)Thiazoles, Isothiazoles & Benzothiazoles; (3)Building Blocks; (4)Heterocyclic Building Blocks; (5)Thiazoles. It has the systematic name of 4-phenyl-1,3-thiazol-2-amine. What's more, its classification codes are Drug / Therapeutic Agent and Mutation data.
Physical properties of 2-Amino-4-phenylthiazole: (1)ACD/LogP: 2.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.94; (4)ACD/LogD (pH 7.4): 2.13; (5)ACD/BCF (pH 5.5): 15.9; (6)ACD/BCF (pH 7.4): 24.62; (7)ACD/KOC (pH 5.5): 222.2; (8)ACD/KOC (pH 7.4): 344.11; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 44.37 Å2; (13)Index of Refraction: 1.659; (14)Molar Refractivity: 51.55 cm3; (15)Molar Volume: 139.7 cm3; (16)Polarizability: 20.43×10-24cm3; (17)Surface Tension: 56.9 dyne/cm; (18)Density: 1.261 g/cm3; (19)Flash Point: 173.6 °C; (20)Enthalpy of Vaporization: 60.95 kJ/mol; (21)Boiling Point: 363.4 °C at 760 mmHg; (22)Vapour Pressure: 1.8E-05 mmHg at 25°C.
Preparation: this chemical can be prepared by thiourea and 1-phenyl-ethanone. This reaction will need reagent I2.
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When you are using this chemical, please be cautious about it as the following:
The 2-Amino-4-phenylthiazole irritates to eyes, respiratory system and skin. And it is harmful if swallowed. It also has risk of serious damage to the eyes. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: n2c(c1ccccc1)csc2N
(2)InChI: InChI=1/C9H8N2S/c10-9-11-8(6-12-9)7-4-2-1-3-5-7/h1-6H,(H2,10,11)
(3)InChIKey: PYSJLPAOBIGQPK-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C9H8N2S/c10-9-11-8(6-12-9)7-4-2-1-3-5-7/h1-6H,(H2,10,11)
(5)Std. InChIKey: PYSJLPAOBIGQPK-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 320mg/kg (320mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00815, | |
| mouse | LD50 | oral | 140mg/kg (140mg/kg) | European Patent Application. Vol. #0001727, |