3-(1-hydroxybutan-2-yl)-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 232491
• Molecular Formular: C12H14N2O2S
• Molecular Mass: 250.31676
• Monoisotopic Mass: 250.0775987
• SMILES: n1(c(nc2c(c1=O)cccc2)S)C(CO)CC
• Canonical SMILES: CCC(n1c(S)nc2c(c1=O)cccc2)CO
• InChI: InChI=1S/C12H14N2O2S/c1-2-8(7-15)14-11(16)9-5-3-4-6-10(9)13-12(14)17/h3-6,8,15H,2,7H2,1H3,(H,13,17)
• InChIKey: AOBVXRZVXJMGGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-hydroxybutan-2-yl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(1-hydroxybutan-2-yl)-2-sulfanylquinazolin-4-one
• Synonyms: 3-[1-(hydroxymethyl)propyl]-2-mercaptoquinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD04608659
• PubChem SID: 164288401
• PubChem CID: 3791996

CALCULATED PROPERTIES

• Acid pKa: 6.5083265
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1958544
• LogD (pH = 7.4): 1.4825552
• Log P: 2.2330234
• Molar Refractivity: 70.79 cm^3
• Polarizability: 26.062101 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.653

Product Information

• Purity: 95%