6-(4-oxo-3,4-dihydroquinazolin-3-yl)hexanoic acid

• ChemBase ID: 59563
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: c1(=O)n(cnc2c1cccc2)CCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C14H16N2O3/c17-13(18)8-2-1-5-9-16-10-15-12-7-4-3-6-11(12)14(16)19/h3-4,6-7,10H,1-2,5,8-9H2,(H,17,18)
• InChIKey: UKWYDYWBVOVLJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-oxo-3,4-dihydroquinazolin-3-yl)hexanoic acid
• IUPAC Traditional name: 6-(4-oxoquinazolin-3-yl)hexanoic acid
• Synonyms: 6-(4-Oxoquinazolin-3(4H)-yl)hexanoic acid

Database IDs

• MDL Number: MFCD08741882
• PubChem SID: 162064326
• PubChem CID: 16394917

CALCULATED PROPERTIES

• Acid pKa: 3.9456654
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.21204424
• LogD (pH = 7.4): -1.3839104
• Log P: 1.4203151
• Molar Refractivity: 72.5371 cm^3
• Polarizability: 26.571484 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false