1-{3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl}ethan-1-one

• ChemBase ID: 12823
• Molecular Formular: C11H12N2OS
• Molecular Mass: 220.29078
• Monoisotopic Mass: 220.06703401
• SMILES: c12c(c(cc(n1)C)C)c(c(s2)C(=O)C)N
• Canonical SMILES: Cc1cc(C)c2c(n1)sc(c2N)C(=O)C
• InChI: InChI=1S/C11H12N2OS/c1-5-4-6(2)13-11-8(5)9(12)10(15-11)7(3)14/h4H,12H2,1-3H3
• InChIKey: ZDAPLZCKWHZNPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl}ethanone
• Synonyms: 1-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)ethanone; 1-(3-Amino-4,6-dimethyl-thieno[2,3-b]pyridin-2-yl)-ethanone

Database IDs

• CAS Number: 52505-42-7
• MDL Number: MFCD00124719
• PubChem SID: 160976130
• PubChem CID: 698121

CALCULATED PROPERTIES

• Acid pKa: 15.38106
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1549392
• LogD (pH = 7.4): 2.155012
• Log P: 2.1550128
• Molar Refractivity: 61.7138 cm^3
• Polarizability: 23.336226 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 2.778

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%