2-(morpholin-4-ylmethyl)-4-oxo-3,4-dihydroquinazoline-7-carboxylic acid

• ChemBase ID: 243218
• Molecular Formular: C14H15N3O4
• Molecular Mass: 289.2866
• Monoisotopic Mass: 289.10625598
• SMILES: c1(=O)[nH]c(nc2c1ccc(C(=O)O)c2)CN1CCOCC1
• Canonical SMILES: OC(=O)c1ccc2c(c1)nc([nH]c2=O)CN1CCOCC1
• InChI: InChI=1S/C14H15N3O4/c18-13-10-2-1-9(14(19)20)7-11(10)15-12(16-13)8-17-3-5-21-6-4-17/h1-2,7H,3-6,8H2,(H,19,20)(H,15,16,18)
• InChIKey: OCUUPGTZWLWAKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-ylmethyl)-4-oxo-3,4-dihydroquinazoline-7-carboxylic acid
• IUPAC Traditional name: 2-(morpholin-4-ylmethyl)-4-oxo-3H-quinazoline-7-carboxylic acid
• Synonyms: 2-(morpholin-4-ylmethyl)-4-oxo-3,4-dihydroquinazoline-7-carboxylic acid

Database IDs

• MDL Number: MFCD06375952
• PubChem SID: 164299128
• PubChem CID: 2463175

CALCULATED PROPERTIES

• Acid pKa: 3.2688143
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8817261
• LogD (pH = 7.4): -3.2641103
• Log P: -0.9067523
• Molar Refractivity: 77.1496 cm^3
• Polarizability: 28.091768 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.126

Product Information

• Purity: 95%