5,7-dimethyl-[1,3]thiazolo[4,5-b]pyridin-2-amine

• ChemBase ID: 115310
• Molecular Formular: C8H9N3S
• Molecular Mass: 179.24216
• Monoisotopic Mass: 179.0517183
• SMILES: n1c2c(sc1N)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)c2c(n1)nc(s2)N
• InChI: InChI=1S/C8H9N3S/c1-4-3-5(2)10-7-6(4)12-8(9)11-7/h3H,1-2H3,(H2,9,10,11)
• InChIKey: XATFKQJGJSMAJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-[1,3]thiazolo[4,5-b]pyridin-2-amine
• IUPAC Traditional name: 5,7-dimethyl-[1,3]thiazolo[4,5-b]pyridin-2-amine
• Synonyms: 5,7-dimethyl[1,3]thiazolo[4,5-b]pyridin-2-amine

Database IDs

• MDL Number: MFCD11557099
• PubChem SID: 162100776
• PubChem CID: 15808407

CALCULATED PROPERTIES

• Acid pKa: 16.370165
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.720886
• LogD (pH = 7.4): 1.7209191
• Log P: 1.7209195
• Molar Refractivity: 50.351 cm^3
• Polarizability: 18.712402 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.414

Product Information

• Purity: 95+%