3-amino-2-phenyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 141983
• Molecular Formular: C14H11N3O
• Molecular Mass: 237.25664
• Monoisotopic Mass: 237.09021199
• SMILES: c1ccc(cc1)c1nc2ccccc2c(=O)n1N
• Canonical SMILES: O=c1n(N)c(nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C14H11N3O/c15-17-13(10-6-2-1-3-7-10)16-12-9-5-4-8-11(12)14(17)18/h1-9H,15H2
• InChIKey: YKBACEIGOHYXAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-phenyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-amino-2-phenylquinazolin-4-one
• Synonyms: 3-Amino-2-phenyl-4(3H)-quinazolinone; 3-氨基-2-苯基-4(3H)-喹唑啉酮

Database IDs

• CAS Number: 1904-60-5
• MDL Number: MFCD00447207
• PubChem SID: 24882707; 162236215
• PubChem CID: 722876

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3302433
• LogD (pH = 7.4): 2.331128
• Log P: 2.3311393
• Molar Refractivity: 72.5445 cm^3
• Polarizability: 25.9824 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176-179 °C(lit.)

Safety Information

• RTECS: DB7084000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H11N3O

DETAILS

Sigma Aldrich - 634999

Packaging
1 g in glass bottle