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

• ChemBase ID: 143924
• Molecular Formular: C9H8N2S
• Molecular Mass: 176.23822
• Monoisotopic Mass: 176.04081927
• SMILES: c1cc(cc(c1)N)c1cscn1
• Canonical SMILES: Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C9H8N2S/c10-8-3-1-2-7(4-8)9-5-12-6-11-9/h1-6H,10H2
• InChIKey: IEKBOUQLQRHVRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 134812-28-5
• MDL Number: MFCD09864282
• PubChem SID: 162238141
• PubChem CID: 15048270

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8297328
• LogD (pH = 7.4): 1.8361064
• Log P: 1.8361883
• Molar Refractivity: 50.731 cm^3
• Polarizability: 20.202234 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C9H8N2S

DETAILS

Sigma Aldrich - CBR00146

Other Notes
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Legal Information
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