2-(3-ethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-1-yl)acetic acid

• ChemBase ID: 250759
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: n1(c(=O)n(c2c(c1=O)cccc2)CC(=O)O)CC
• Canonical SMILES: CCn1c(=O)n(CC(=O)O)c2c(c1=O)cccc2
• InChI: InChI=1S/C12H12N2O4/c1-2-13-11(17)8-5-3-4-6-9(8)14(12(13)18)7-10(15)16/h3-6H,2,7H2,1H3,(H,15,16)
• InChIKey: PPRDYIPEZAWAAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-ethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-1-yl)acetic acid
• IUPAC Traditional name: (3-ethyl-2,4-dioxoquinazolin-1-yl)acetic acid
• Synonyms: (3-ethyl-2,4-dioxo-3,4-dihydroquinazolin-1(2H)-yl)acetic acid

Database IDs

• MDL Number: MFCD07686069
• PubChem SID: 164306669
• PubChem CID: 7131463

CALCULATED PROPERTIES

• Acid pKa: 3.5784295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2466788
• LogD (pH = 7.4): -2.6809647
• Log P: 0.669481
• Molar Refractivity: 62.6219 cm^3
• Polarizability: 23.456442 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.162

Product Information

• Purity: 95%