2-(6-bromo-4-oxo-3,4-dihydroquinazolin-3-yl)acetic acid

• ChemBase ID: 257870
• Molecular Formular: C10H7BrN2O3
• Molecular Mass: 283.07818
• Monoisotopic Mass: 281.96400409
• SMILES: n1(c(=O)c2c(nc1)ccc(c2)Br)CC(=O)O
• Canonical SMILES: OC(=O)Cn1cnc2c(c1=O)cc(cc2)Br
• InChI: InChI=1S/C10H7BrN2O3/c11-6-1-2-8-7(3-6)10(16)13(5-12-8)4-9(14)15/h1-3,5H,4H2,(H,14,15)
• InChIKey: SYPRKLOBQRRYFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02958593
• PubChem SID: 164313780
• PubChem CID: 1187508

CALCULATED PROPERTIES

• Acid pKa: 2.115852
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6860365
• LogD (pH = 7.4): -2.3158064
• Log P: 0.41700158
• Molar Refractivity: 61.5035 cm^3
• Polarizability: 22.253294 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 277 - 279°C
• Hydrophobicity(logP): 1.255

Product Information

• Purity: 95%