4-(1,3-dithiolan-2-yl)-N-(3-hydroxypyridin-2-yl)benzamide

• ChemBase ID: 283030
• Molecular Formular: C15H14N2O2S2
• Molecular Mass: 318.41386
• Monoisotopic Mass: 318.0496697
• SMILES: N(C(=O)c1ccc(C2SCCS2)cc1)c1ncccc1O
• Canonical SMILES: O=C(c1ccc(cc1)C1SCCS1)Nc1ncccc1O
• InChI: InChI=1S/C15H14N2O2S2/c18-12-2-1-7-16-13(12)17-14(19)10-3-5-11(6-4-10)15-20-8-9-21-15/h1-7,15,18H,8-9H2,(H,16,17,19)
• InChIKey: IOZLWSWLSUBSJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-dithiolan-2-yl)-N-(3-hydroxypyridin-2-yl)benzamide
• IUPAC Traditional name: 4-(1,3-dithiolan-2-yl)-N-(3-hydroxypyridin-2-yl)benzamide
• Synonyms: 4-(1,3-dithiolan-2-yl)-N-(3-hydroxypyridin-2-yl)benzamide

Database IDs

• MDL Number: MFCD11774214
• PubChem SID: 180668561
• PubChem CID: 18109366

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 3.2017555
• LogD (pH = 7.4): 3.1089077
• Log P: 3.2045991
• Molar Refractivity: 89.6124 cm^3
• Polarizability: 33.57488 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 7.996858
• H Acceptors: 3

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 3.011

Product Information

• Purity: 95%