2-(6-bromo-2-oxo-4-phenyl-1,2,3,4-tetrahydroquinazolin-3-yl)acetic acid

• ChemBase ID: 113095
• Molecular Formular: C16H13BrN2O3
• Molecular Mass: 361.19002
• Monoisotopic Mass: 360.01095429
• SMILES: N1(C(=O)Nc2c(C1c1ccccc1)cc(cc2)Br)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)Nc2c(C1c1ccccc1)cc(cc2)Br
• InChI: InChI=1S/C16H13BrN2O3/c17-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)19(9-14(20)21)16(22)18-13/h1-8,15H,9H2,(H,18,22)(H,20,21)
• InChIKey: KIGAQBWTEAOVHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-bromo-2-oxo-4-phenyl-1,2,3,4-tetrahydroquinazolin-3-yl)acetic acid
• IUPAC Traditional name: (6-bromo-2-oxo-4-phenyl-1,4-dihydroquinazolin-3-yl)acetic acid
• Synonyms: (6-Bromo-2-oxo-4-phenyl-1,4-dihydroquinazolin-3(2H)-yl)acetic acid

Database IDs

• MDL Number: MFCD00981606
• PubChem SID: 162097919
• PubChem CID: 2857625

CALCULATED PROPERTIES

• Acid pKa: 3.06132
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.70058763
• LogD (pH = 7.4): -0.35987988
• Log P: 3.1069663
• Molar Refractivity: 85.9359 cm^3
• Polarizability: 32.242935 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.105

Product Information

• Purity: 95+%