4-{1H-pyrrolo[2,3-b]pyridin-3-yl}-1,3-thiazol-2-amine

• ChemBase ID: 281430
• Molecular Formular: C10H8N4S
• Molecular Mass: 216.26232
• Monoisotopic Mass: 216.04696728
• SMILES: c1(c2nc(sc2)N)c[nH]c2c1cccn2
• Canonical SMILES: Nc1scc(n1)c1c[nH]c2c1cccn2
• InChI: InChI=1S/C10H8N4S/c11-10-14-8(5-15-10)7-4-13-9-6(7)2-1-3-12-9/h1-5H,(H2,11,14)(H,12,13)
• InChIKey: KICXBMZWAWIRER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1H-pyrrolo[2,3-b]pyridin-3-yl}-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-{1H-pyrrolo[2,3-b]pyridin-3-yl}-1,3-thiazol-2-amine
• Synonyms: 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD11180047
• PubChem SID: 180666961
• PubChem CID: 39869190

CALCULATED PROPERTIES

• Acid pKa: 13.868533
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7362776
• LogD (pH = 7.4): 1.768566
• Log P: 1.7689899
• Molar Refractivity: 59.0865 cm^3
• Polarizability: 23.835922 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.414

Product Information

• Purity: 95%