6-bromo-3-[2-(cyclohex-1-en-1-yl)ethyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 240142
• Molecular Formular: C16H17BrN2OS
• Molecular Mass: 365.28798
• Monoisotopic Mass: 364.02449617
• SMILES: n1(c(nc2c(c1=O)cc(cc2)Br)S)CCC1=CCCCC1
• Canonical SMILES: Brc1ccc2c(c1)c(=O)n(c(n2)S)CCC1=CCCCC1
• InChI: InChI=1S/C16H17BrN2OS/c17-12-6-7-14-13(10-12)15(20)19(16(21)18-14)9-8-11-4-2-1-3-5-11/h4,6-7,10H,1-3,5,8-9H2,(H,18,21)
• InChIKey: PMDWFEQIGIZEKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-[2-(cyclohex-1-en-1-yl)ethyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-bromo-3-[2-(cyclohex-1-en-1-yl)ethyl]-2-sulfanylquinazolin-4-one
• Synonyms: 6-bromo-3-(2-cyclohex-1-en-1-ylethyl)-2-mercaptoquinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD06358632
• PubChem SID: 164296052
• PubChem CID: 2517599

CALCULATED PROPERTIES

• Acid pKa: 6.3778534
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.779073
• LogD (pH = 7.4): 4.011923
• Log P: 4.8280993
• Molar Refractivity: 94.4507 cm^3
• Polarizability: 34.57304 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.928

Product Information

• Purity: 95%