3-phenyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 295480
• Molecular Formular: C14H10N2O
• Molecular Mass: 222.242
• Monoisotopic Mass: 222.07931295
• SMILES: c1ccc(cc1)n1cnc2ccccc2c1=O
• Canonical SMILES: O=c1n(cnc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C14H10N2O/c17-14-12-8-4-5-9-13(12)15-10-16(14)11-6-2-1-3-7-11/h1-10H
• InChIKey: WAIHFZPSLVDBRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-phenylquinazolin-4-one
• Synonyms: 4-Keto-3-phenyl-3,4-dihydroquinazoline; 3-Phenyl-4(3H)-quinazolinone; 3-苯基-4-(3H)喹啉酮

Database IDs

• CAS Number: 16347-60-7
• MDL Number: MFCD00024102
• PubChem SID: 180681011
• PubChem CID: 785275

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6063762
• LogD (pH = 7.4): 2.6063764
• Log P: 2.6063764
• Molar Refractivity: 67.5737 cm^3
• Polarizability: 24.755457 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-140°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%