2-{[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl}acetic acid

• ChemBase ID: 243308
• Molecular Formular: C16H14N2O3S
• Molecular Mass: 314.35896
• Monoisotopic Mass: 314.07251332
• SMILES: c1(c(nc2c(c1c1occc1)CCCC2)SCC(=O)O)C#N
• Canonical SMILES: N#Cc1c(SCC(=O)O)nc2c(c1c1ccco1)CCCC2
• InChI: InChI=1S/C16H14N2O3S/c17-8-11-15(13-6-3-7-21-13)10-4-1-2-5-12(10)18-16(11)22-9-14(19)20/h3,6-7H,1-2,4-5,9H2,(H,19,20)
• InChIKey: QTISFWVNCSCDDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl}acetic acid
• Synonyms: {[3-cyano-4-(2-furyl)-5,6,7,8-tetrahydroquinolin-2-yl]thio}acetic acid

Database IDs

• CAS Number: 94640-13-8
• MDL Number: MFCD00408509
• PubChem SID: 164299218
• PubChem CID: 3387234

CALCULATED PROPERTIES

• Acid pKa: 2.773661
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.36966226
• LogD (pH = 7.4): -0.46152547
• Log P: 3.0346358
• Molar Refractivity: 83.5128 cm^3
• Polarizability: 32.83412 Å^3
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 3.455

Product Information

• Purity: 95%