3-(3-methoxypropyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 14582
• Molecular Formular: C12H14N2O2S
• Molecular Mass: 250.31676
• Monoisotopic Mass: 250.0775987
• SMILES: n1c(n(c(=O)c2ccccc12)CCCOC)S
• Canonical SMILES: COCCCn1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C12H14N2O2S/c1-16-8-4-7-14-11(15)9-5-2-3-6-10(9)13-12(14)17/h2-3,5-6H,4,7-8H2,1H3,(H,13,17)
• InChIKey: KMPHWZNAXDTNMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxypropyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(3-methoxypropyl)-2-sulfanylquinazolin-4-one
• Synonyms: 2-Mercapto-3-(3-methoxy-propyl)-3H-quinazolin-4-one; 2-mercapto-3-(3-methoxypropyl)quinazolin-4(3H)-one

Database IDs

• CAS Number: 216880-47-6
• MDL Number: MFCD01764300; MFCD00663053
• PubChem SID: 160977889
• PubChem CID: 2266931

CALCULATED PROPERTIES

• Acid pKa: 6.517117
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9610646
• LogD (pH = 7.4): 1.2516025
• Log P: 1.9970123
• Molar Refractivity: 71.4638 cm^3
• Polarizability: 26.133196 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 1.625

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%