4-methyl-5-(pyridin-2-yl)-1,3-thiazol-2-amine

• ChemBase ID: 253408
• Molecular Formular: C9H9N3S
• Molecular Mass: 191.25286
• Monoisotopic Mass: 191.0517183
• SMILES: c1(c(nc(s1)N)C)c1ncccc1
• Canonical SMILES: Nc1nc(c(s1)c1ccccn1)C
• InChI: InChI=1S/C9H9N3S/c1-6-8(13-9(10)12-6)7-4-2-3-5-11-7/h2-5H,1H3,(H2,10,12)
• InChIKey: PQIKKMHGTBYZLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-(pyridin-2-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-methyl-5-(pyridin-2-yl)-1,3-thiazol-2-amine
• Synonyms: 4-methyl-5-pyridin-2-yl-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD09040489
• PubChem SID: 164309318
• PubChem CID: 16227803

CALCULATED PROPERTIES

• Acid pKa: 16.565825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4118239
• LogD (pH = 7.4): 1.4305973
• Log P: 1.4308422
• Molar Refractivity: 52.423 cm^3
• Polarizability: 21.051283 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.79

Product Information

• Purity: 95%