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

• ChemBase ID: 18794
• Molecular Formular: C11H10N2O4
• Molecular Mass: 234.2081
• Monoisotopic Mass: 234.06405681
• SMILES: [nH]1c(=O)n(c2c(c1=O)cccc2)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1c(=O)[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C11H10N2O4/c14-9(15)5-6-13-8-4-2-1-3-7(8)10(16)12-11(13)17/h1-4H,5-6H2,(H,14,15)(H,12,16,17)
• InChIKey: JVMIILRABUCELC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-1-yl)propanoic acid
• IUPAC Traditional name: 3-(2,4-dioxo-3H-quinazolin-1-yl)propanoic acid
• Synonyms: 3-(2,4-Dioxo-3,4-dihydro-2H-quinazolin-1-yl)-propionic acid; 3-(2,4-dioxo-3,4-dihydroquinazolin-1(2H)-yl)propanoic acid

Database IDs

• MDL Number: MFCD01038809
• PubChem SID: 160982101
• PubChem CID: 4604819

CALCULATED PROPERTIES

• Acid pKa: 3.6994061
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4734027
• LogD (pH = 7.4): -2.9822662
• Log P: 0.3260097
• Molar Refractivity: 57.676 cm^3
• Polarizability: 21.6365 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233°C
• Hydrophobicity(logP): 0.394

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%