2-(4-oxo-3,4-dihydroquinazolin-3-yl)propanoic acid

• ChemBase ID: 18716
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: n1(c(=O)c2c(nc1)cccc2)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(n1cnc2c(c1=O)cccc2)C
• InChI: InChI=1S/C11H10N2O3/c1-7(11(15)16)13-6-12-9-5-3-2-4-8(9)10(13)14/h2-7H,1H3,(H,15,16)
• InChIKey: AOIOGRLXASIYJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-oxo-3,4-dihydroquinazolin-3-yl)propanoic acid
• IUPAC Traditional name: 2-(4-oxoquinazolin-3-yl)propanoic acid
• Synonyms: 2-(4-Oxo-4H-quinazolin-3-yl)-propionic acid; 2-(4-oxoquinazolin-3(4H)-yl)propanoic acid

Database IDs

• CAS Number: 61381-36-0
• MDL Number: MFCD02363436
• PubChem SID: 160982023
• PubChem CID: 3145451

CALCULATED PROPERTIES

• Acid pKa: 3.4206333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2264973
• LogD (pH = 7.4): -2.4390821
• Log P: 0.57120025
• Molar Refractivity: 58.3746 cm^3
• Polarizability: 21.080748 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds