4-chloro-2-phenylquinazoline

• ChemBase ID: 84821
• Molecular Formular: C14H9ClN2
• Molecular Mass: 240.68766
• Monoisotopic Mass: 240.04542598
• SMILES: n1c(c2c(cccc2)nc1c1ccccc1)Cl
• Canonical SMILES: Clc1nc(nc2c1cccc2)c1ccccc1
• InChI: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-phenylquinazoline
• IUPAC Traditional name: amexol
• Synonyms: 4-chloro-2-phenylquinazoline; NSC 400965; AM-ex-OL®; 4-Chloro-2-phenylquinazoline; 4-氯-2-苯基喹唑啉

Database IDs

• CAS Number: 6484-25-9
• EC Number: 229-346-2
• MDL Number: MFCD00006713
• PubChem SID: 162071937; 24849981
• PubChem CID: 80977

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.643615
• LogD (pH = 7.4): 4.643633
• Log P: 4.6436334
• Molar Refractivity: 80.0777 cm^3
• Polarizability: 28.328436 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-126 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C14H9ClN2

DETAILS

Sigma Aldrich - 162434

Packaging
5 g in glass bottle
Application
Reactant involved in the synthesis of biologically active molecules including:
• Nitrotriazole amines or nitroimidazole amines for use as antitrypanosomal activity and mammalian cytotoxicity1
• Quinazoline-containing piperazinylpyrimidine derivatives with antitumor activity2
• Quinazoline substituted cyclopentane as HCV NS3/4A protease inhibitors3
• Quinazolines with antibacterial and antitumor activity4
• Aurora inhibitor MK-04575Reactant involved in Suzuki-Miyaura cross-coupling6 and catalyst-free / base-free water promoted nucleophilic aromatic substitution7
Legal Information
AM-ex-OL is a registered trademark of Sigma-Aldrich Co. LLC