2-(2-methyl-1,3-thiazol-4-yl)aniline

• ChemBase ID: 101503
• Molecular Formular: C10H10N2S
• Molecular Mass: 190.2648
• Monoisotopic Mass: 190.05646933
• SMILES: c1(nc(sc1)C)c1c(N)cccc1
• Canonical SMILES: Cc1scc(n1)c1ccccc1N
• InChI: InChI=1S/C10H10N2S/c1-7-12-10(6-13-7)8-4-2-3-5-9(8)11/h2-6H,11H2,1H3
• InChIKey: AJFBHXXQTQAILP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1,3-thiazol-4-yl)aniline
• IUPAC Traditional name: 2-(2-methyl-1,3-thiazol-4-yl)aniline
• Synonyms: 2-(2-methyl-1,3-thiazol-4-yl)aniline; [2-(2-methyl-1,3-thiazol-4-yl)phenyl]amine

Database IDs

• CAS Number: 305811-38-5
• MDL Number: MFCD09965287
• PubChem SID: 162086795
• PubChem CID: 22493281

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9569142
• LogD (pH = 7.4): 1.9592235
• Log P: 1.9592531
• Molar Refractivity: 55.1717 cm^3
• Polarizability: 21.962822 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.756

Product Information

• Purity: 95%; 95+%