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

• ChemBase ID: 254547
• Molecular Formular: C12H13N3S
• Molecular Mass: 231.31672
• Monoisotopic Mass: 231.08301843
• SMILES: N1(c2ncc(N)cc2)Cc2c(scc2)CC1
• Canonical SMILES: Nc1ccc(nc1)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C12H13N3S/c13-10-1-2-12(14-7-10)15-5-3-11-9(8-15)4-6-16-11/h1-2,4,6-7H,3,5,8,13H2
• InChIKey: VEJCYGREDNZFMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09050249
• PubChem SID: 164310457
• PubChem CID: 16777781

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1844331
• LogD (pH = 7.4): 2.2065392
• Log P: 2.3063917
• Molar Refractivity: 68.2661 cm^3
• Polarizability: 24.665092 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.731

Product Information

• Purity: 95%