2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carboxylic acid

• ChemBase ID: 250208
• Molecular Formular: C14H11NO4S
• Molecular Mass: 289.30644
• Monoisotopic Mass: 289.04087884
• SMILES: c1(c(C(=O)O)cccn1)Sc1cc2c(OCCO2)cc1
• Canonical SMILES: OC(=O)c1cccnc1Sc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C14H11NO4S/c16-14(17)10-2-1-5-15-13(10)20-9-3-4-11-12(8-9)19-7-6-18-11/h1-5,8H,6-7H2,(H,16,17)
• InChIKey: APMUPXDFIZEBRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carboxylic acid
• Synonyms: 2-(2,3-dihydro-1,4-benzodioxin-6-ylthio)nicotinic acid

Database IDs

• MDL Number: MFCD07346336
• PubChem SID: 164306118
• PubChem CID: 7130802

CALCULATED PROPERTIES

• Acid pKa: 3.6539853
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8551901
• LogD (pH = 7.4): -0.61816424
• Log P: 2.7094958
• Molar Refractivity: 75.1123 cm^3
• Polarizability: 28.747677 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): 2.949

Product Information

• Purity: 95%