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

• ChemBase ID: 70937
• Molecular Formular: C9H8N2S
• Molecular Mass: 176.23822
• Monoisotopic Mass: 176.04081927
• SMILES: Nc1ccc(cc1)c1sccn1
• Canonical SMILES: Nc1ccc(cc1)c1nccs1
• InChI: InChI=1S/C9H8N2S/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-6H,10H2
• InChIKey: ZGOFHPZQYOXFCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 193017-26-4
• MDL Number: MFCD06655097
• PubChem SID: 162036645
• PubChem CID: 3474784

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8255405
• LogD (pH = 7.4): 1.8278533
• Log P: 1.8278829
• Molar Refractivity: 61.0684 cm^3
• Polarizability: 19.511654 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%