6-bromo-3-(3-ethoxypropyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 241981
• Molecular Formular: C13H15BrN2O2S
• Molecular Mass: 343.2394
• Monoisotopic Mass: 342.00376073
• SMILES: n1(c(nc2c(c1=O)cc(cc2)Br)S)CCCOCC
• Canonical SMILES: CCOCCCn1c(S)nc2c(c1=O)cc(cc2)Br
• InChI: InChI=1S/C13H15BrN2O2S/c1-2-18-7-3-6-16-12(17)10-8-9(14)4-5-11(10)15-13(16)19/h4-5,8H,2-3,6-7H2,1H3,(H,15,19)
• InChIKey: UJGQBRZNELVHRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-(3-ethoxypropyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-bromo-3-(3-ethoxypropyl)-2-sulfanylquinazolin-4-one
• Synonyms: 6-bromo-3-(3-ethoxypropyl)-2-mercaptoquinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD06368754
• PubChem SID: 164297891
• PubChem CID: 2446571

CALCULATED PROPERTIES

• Acid pKa: 6.3010273
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0647128
• LogD (pH = 7.4): 2.2705019
• Log P: 3.122573
• Molar Refractivity: 83.8352 cm^3
• Polarizability: 30.807043 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.041

Product Information

• Purity: 95%