4,6-dimethyl-[1,2]thiazolo[5,4-b]pyridin-3-amine

• ChemBase ID: 117197
• Molecular Formular: C8H9N3S
• Molecular Mass: 179.24216
• Monoisotopic Mass: 179.0517183
• SMILES: c12c(c(ns1)N)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)c2c(n1)snc2N
• InChI: InChI=1S/C8H9N3S/c1-4-3-5(2)10-8-6(4)7(9)11-12-8/h3H,1-2H3,(H2,9,11)
• InChIKey: YIHZHHMMABBXRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-[1,2]thiazolo[5,4-b]pyridin-3-amine
• IUPAC Traditional name: 4,6-dimethyl-[1,2]thiazolo[5,4-b]pyridin-3-amine
• Synonyms: 4,6-Dimethyl-isothiazolo[5,4-b]pyridin-3-ylamine; 4,6-dimethylisothiazolo[5,4-b]pyridin-3-amine

Database IDs

• CAS Number: 56891-66-8
• MDL Number: MFCD00546383
• PubChem SID: 162102405
• PubChem CID: 1402791

CALCULATED PROPERTIES

• Acid pKa: 18.434374
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5970024
• LogD (pH = 7.4): 1.5985353
• Log P: 1.5985548
• Molar Refractivity: 50.6756 cm^3
• Polarizability: 18.718904 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Partition Coefficient: 0.91
• Hydrophobicity(logP): 1.633

Product Information

• Purity: 95%; 95+%