2-{[3-(3-methylbutyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetic acid

• ChemBase ID: 235073
• Molecular Formular: C15H18N2O3S
• Molecular Mass: 306.38002
• Monoisotopic Mass: 306.10381345
• SMILES: n1(c(nc2c(c1=O)cccc2)SCC(=O)O)CCC(C)C
• Canonical SMILES: CC(CCn1c(SCC(=O)O)nc2c(c1=O)cccc2)C
• InChI: InChI=1S/C15H18N2O3S/c1-10(2)7-8-17-14(20)11-5-3-4-6-12(11)16-15(17)21-9-13(18)19/h3-6,10H,7-9H2,1-2H3,(H,18,19)
• InChIKey: FUBPREKPQGZEJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(3-methylbutyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl}acetic acid
• Synonyms: {[3-(3-methylbutyl)-4-oxo-3,4-dihydroquinazolin-2-yl]thio}acetic acid

Database IDs

• MDL Number: MFCD06337048
• PubChem SID: 164290983
• PubChem CID: 2120344

CALCULATED PROPERTIES

• Acid pKa: 3.829203
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4731876
• LogD (pH = 7.4): -0.10080864
• Log P: 3.1486046
• Molar Refractivity: 84.8603 cm^3
• Polarizability: 31.500217 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -°C
• Hydrophobicity(logP): 2.839

Product Information

• Purity: 95%