methyl 6-(4-oxo-2-sulfanyl-3,4-dihydroquinazolin-3-yl)hexanoate

• ChemBase ID: 249862
• Molecular Formular: C15H18N2O3S
• Molecular Mass: 306.38002
• Monoisotopic Mass: 306.10381345
• SMILES: n1(c(nc2c(c1=O)cccc2)S)CCCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCCCn1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C15H18N2O3S/c1-20-13(18)9-3-2-6-10-17-14(19)11-7-4-5-8-12(11)16-15(17)21/h4-5,7-8H,2-3,6,9-10H2,1H3,(H,16,21)
• InChIKey: DLRPJYDZCKNGOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(4-oxo-2-sulfanyl-3,4-dihydroquinazolin-3-yl)hexanoate
• IUPAC Traditional name: methyl 6-(4-oxo-2-sulfanylquinazolin-3-yl)hexanoate
• Synonyms: methyl 6-(2-mercapto-4-oxoquinazolin-3(4H)-yl)hexanoate

Database IDs

• MDL Number: MFCD07366329
• PubChem SID: 164305772
• PubChem CID: 4853525

CALCULATED PROPERTIES

• Acid pKa: 6.473495
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9831629
• LogD (pH = 7.4): 2.254515
• Log P: 3.0227165
• Molar Refractivity: 85.065 cm^3
• Polarizability: 31.74198 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.421

Product Information

• Purity: 95%