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

• ChemBase ID: 266038
• Molecular Formular: C10H10N2S
• Molecular Mass: 190.2648
• Monoisotopic Mass: 190.05646933
• SMILES: n1c(scc1C)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)c1scc(n1)C
• InChI: InChI=1S/C10H10N2S/c1-7-6-13-10(12-7)8-2-4-9(11)5-3-8/h2-6H,11H2,1H3
• InChIKey: QODUPMKRVYQIRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09891613
• PubChem SID: 164321948
• PubChem CID: 459110

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9566685
• LogD (pH = 7.4): 1.9592204
• Log P: 1.9592531
• Molar Refractivity: 65.6599 cm^3
• Polarizability: 21.269848 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 2.05

Product Information

• Purity: 95%