4-Chloro-2-phenylquinazoline
AM-ex-OL · AKOS 93518 · NSC 400965 · AM-EX-OL(R) · am-ex-ol tm · AM-ex-OL®4-Chloro-2-phenyl-quizoline · 2-Phenyl-4-chloroquinazoline · 4-Chloro-2-phenylquinazoline
Identifiers & Physical Properties
| CAS No. | 6484-25-9 |
|---|---|
| Molecular formula | C14H9ClN2 |
| Average molar mass | 240.69 g/mol |
| Monoisotopic mass | 240.04542597 g/mol |
| SMILES | Clc1nc(-c2ccccc2)nc2ccccc12 |
| InChIKey | OBHKONRNYCDRKM-UHFFFAOYSA-N |
| PubChem CID | 80977 |
| EC No. | 229-346-2 |
| DTXSID | DTXSID00215132 |
Chemical & Physical Properties
| XLogP | 4.5 |
|---|---|
| Topological polar surface area | 25.8 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 1 |
| Heavy atoms | 17 |
| Formal charge | 0 |
| Complexity | 253 |
| LogP (partition coefficient) | 4.47 |
| Melting point | 124-126 °C(lit.) |
| Boiling point | 383.11°C (rough estimate) |
| Density | 1.285 |
| Refractive index | 1.5749 (estimate) |
| Storage conditions | under inert gas (nitrogen or Argon) at 2–8 °C |
| Physical state | Crystalline Powder |
| pKa (acidity coefficient) | 0.67±0.30(Predicted) |
| Color | Slightly yellow to yellow |
| InChI | 1S/C14H9ClN2/c15-13-11-8-4-5-9-12(11)16-14(17-13)10-6-2-1-3-7-10/h1-9H |
| InChIKey | OBHKONRNYCDRKM-UHFFFAOYSA-N |
| SMILES | Clc1nc(nc2ccccc12)-c3ccccc3 |
| CAS DataBase Reference | 6484-25-9(CAS DataBase Reference) |
| FDA UNII | 2QRD56Y64F |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P305+P351+P338 |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 37/39-26 |
| Water hazard class (WGK) | 3 |
| Customs code | 29339980 |
| Storage class | 11 - Combustible Solids |
Safety & Regulations
| GHS classification | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatory information | Quinazoline, 4-chloro-2-phenyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Water hazard class (WGK) | 3 |
| Customs code | 29339980 |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| Safety statements (S) | 37/39-26 |
| Storage class | 11 - Combustible Solids |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P305+P351+P338 |
Applications & Uses
Uses
Reactant involved in the synthesis of biologically active molecules including:Nitrotriazole amines or nitroimidazole amines for use as antitrypanosomal activity and mammalian cytotoxicityQuinazoline-containing piperazinylpyrimidine derivatives with antitumor activityQuinazoline substituted cyclopentane as HCV NS3/4A protease inhibitorsQuinazolines with antibacterial and antitumor activityAurora inhibitor MK-0457Reactant involved in Suzuki-Miyaura cross-coupling and catalyst-free / base-free water promoted nucleophilic aromatic substitution
Uses
4-Chloro-2-phenylquinazoline can be involved in the synthesis of biologically active molecules including: Nitrotriazole amines or nitroimidazole amines for use as antitrypanosomal activity and mammalian cytotoxicity.