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

• ChemBase ID: 260351
• Molecular Formular: C9H8N2S
• Molecular Mass: 176.23822
• Monoisotopic Mass: 176.04081927
• SMILES: c1(nccs1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)c1nccs1
• InChI: InChI=1S/C9H8N2S/c10-8-3-1-2-7(6-8)9-11-4-5-12-9/h1-6H,10H2
• InChIKey: JPPYODFEZAMAQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09891601
• PubChem SID: 164316261
• PubChem CID: 11019390

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8231742
• LogD (pH = 7.4): 1.8278233
• Log P: 1.8278829
• Molar Refractivity: 61.0684 cm^3
• Polarizability: 19.516893 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 1.551

Product Information

• Purity: 95%