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

• ChemBase ID: 120183
• Molecular Formular: C11H10N2O4
• Molecular Mass: 234.2081
• Monoisotopic Mass: 234.06405681
• SMILES: n1(c(=O)c2c(nc1C)ccc(c2)O)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(C)nc2c(c1=O)cc(cc2)O
• InChI: InChI=1S/C11H10N2O4/c1-6-12-9-3-2-7(14)4-8(9)11(17)13(6)5-10(15)16/h2-4,14H,5H2,1H3,(H,15,16)
• InChIKey: JKCTUFDANZNKET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214536
• PubChem CID: 56723693

CALCULATED PROPERTIES

• Acid pKa: 2.8127952
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0824454
• LogD (pH = 7.4): -3.2916028
• Log P: -0.62262315
• Molar Refractivity: 60.3521 cm^3
• Polarizability: 21.743597 Å^3
• Polar Surface Area: 90.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds