3-benzyl-4-hydroxy-2-sulfanyl-3,4-dihydroquinazoline-4-carboxylic acid

• ChemBase ID: 231767
• Molecular Formular: C16H14N2O3S
• Molecular Mass: 314.35896
• Monoisotopic Mass: 314.07251332
• SMILES: N1(C(c2c(N=C1S)cccc2)(C(=O)O)O)Cc1ccccc1
• Canonical SMILES: SC1=Nc2ccccc2C(N1Cc1ccccc1)(O)C(=O)O
• InChI: InChI=1S/C16H14N2O3S/c19-14(20)16(21)12-8-4-5-9-13(12)17-15(22)18(16)10-11-6-2-1-3-7-11/h1-9,21H,10H2,(H,17,22)(H,19,20)
• InChIKey: RUHDGFSTNVIPGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-hydroxy-2-sulfanyl-3,4-dihydroquinazoline-4-carboxylic acid
• IUPAC Traditional name: 3-benzyl-4-hydroxy-2-sulfanylquinazoline-4-carboxylic acid
• Synonyms: 3-Benzyl-4-hydroxy-2-mercapto-3,4-dihydro-quinazoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03982022
• PubChem SID: 164287677
• PubChem CID: 3733163

CALCULATED PROPERTIES

• Acid pKa: 2.94986
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.6281133
• LogD (pH = 7.4): 0.93324345
• Log P: 2.7232623
• Molar Refractivity: 87.2107 cm^3
• Polarizability: 32.613823 Å^3
• Polar Surface Area: 73.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.591

Product Information

• Purity: 95%