4-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}aniline

• ChemBase ID: 266649
• Molecular Formular: C13H14N2S
• Molecular Mass: 230.32866
• Monoisotopic Mass: 230.08776946
• SMILES: c12c(scc2)CCN(C1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C13H14N2S/c14-11-1-3-12(4-2-11)15-7-5-13-10(9-15)6-8-16-13/h1-4,6,8H,5,7,9,14H2
• InChIKey: ZRAXQPNEXXVMQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}aniline
• IUPAC Traditional name: 4-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}aniline
• Synonyms: 4-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}aniline

Database IDs

• MDL Number: MFCD09048226
• PubChem SID: 164322559
• PubChem CID: 16775794

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4419775
• LogD (pH = 7.4): 2.918294
• Log P: 2.9296067
• Molar Refractivity: 70.1095 cm^3
• Polarizability: 25.561968 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 2.059

Product Information

• Purity: 95%