4-methyl-5-phenyl-1,3-thiazol-2-amine

• ChemBase ID: 255982
• Molecular Formular: C10H10N2S
• Molecular Mass: 190.2648
• Monoisotopic Mass: 190.05646933
• SMILES: n1c(sc(c1C)c1ccccc1)N
• Canonical SMILES: Nc1nc(c(s1)c1ccccc1)C
• InChI: InChI=1S/C10H10N2S/c1-7-9(13-10(11)12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H2,11,12)
• InChIKey: XSTQXTKOICQHDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-phenyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-methyl-5-phenyl-1,3-thiazol-2-amine
• Synonyms: 4-methyl-5-phenyl-1,3-thiazol-2-amine

Database IDs

• CAS Number: 28241-62-5
• MDL Number: MFCD06090858
• PubChem SID: 164311892
• PubChem CID: 244067

CALCULATED PROPERTIES

• Acid pKa: 17.226458
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1967018
• LogD (pH = 7.4): 2.261764
• Log P: 2.2626643
• Molar Refractivity: 54.9519 cm^3
• Polarizability: 21.954435 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 3.073

Product Information

• Purity: 95%