methyl 2-(4-oxo-3,4-dihydroquinazolin-3-yl)benzoate

• ChemBase ID: 142258
• Molecular Formular: C16H12N2O3
• Molecular Mass: 280.27808
• Monoisotopic Mass: 280.08479225
• SMILES: COC(=O)c1ccccc1n1cnc2ccccc2c1=O
• Canonical SMILES: COC(=O)c1ccccc1n1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C16H12N2O3/c1-21-16(20)12-7-3-5-9-14(12)18-10-17-13-8-4-2-6-11(13)15(18)19/h2-10H,1H3
• InChIKey: VMPFRXIRCPTOKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-oxo-3,4-dihydroquinazolin-3-yl)benzoate
• IUPAC Traditional name: methyl 2-(4-oxoquinazolin-3-yl)benzoate
• Synonyms: Methyl 2-(4-oxo-3(4H)-quinazolinyl)benzoate; 2-(4-氧-3(4H)-喹唑啉基)苯甲酸甲酯

Database IDs

• CAS Number: 51310-21-5
• MDL Number: MFCD02935490
• PubChem SID: 24883290; 162236488
• PubChem CID: 317906

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6098533
• LogD (pH = 7.4): 2.6098533
• Log P: 2.6098533
• Molar Refractivity: 79.599 cm^3
• Polarizability: 29.17858 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: 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): C16H12N2O3

DETAILS

Sigma Aldrich - 643688

Packaging
1 g in glass bottle