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

• ChemBase ID: 257426
• Molecular Formular: C13H14N2S
• Molecular Mass: 230.32866
• Monoisotopic Mass: 230.08776946
• SMILES: N1(Cc2c(scc2)CC1)c1c(N)cccc1
• Canonical SMILES: Nc1ccccc1N1CCc2c(C1)ccs2
• InChI: InChI=1S/C13H14N2S/c14-11-3-1-2-4-12(11)15-7-5-13-10(9-15)6-8-16-13/h1-4,6,8H,5,7,9,14H2
• InChIKey: TUIAVZZPRHDEMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09045796
• PubChem SID: 164313336
• PubChem CID: 16773445

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9147031
• LogD (pH = 7.4): 2.929416
• Log P: 2.9296067
• Molar Refractivity: 70.1095 cm^3
• Polarizability: 25.563606 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.779

Product Information

• Purity: 95%