4-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]aniline

• ChemBase ID: 298072
• Molecular Formular: C14H11N3S
• Molecular Mass: 253.32224
• Monoisotopic Mass: 253.06736837
• SMILES: c1cc(ccc1c1nc(cs1)c1ccncc1)N
• Canonical SMILES: Nc1ccc(cc1)c1scc(n1)c1ccncc1
• InChI: InChI=1S/C14H11N3S/c15-12-3-1-11(2-4-12)14-17-13(9-18-14)10-5-7-16-8-6-10/h1-9H,15H2
• InChIKey: BNYZGNWCDWUMSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]aniline
• IUPAC Traditional name: 4-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]aniline
• Synonyms: 2-(4-Aminophenyl)-4-(4-pyridyl)thiazole; 2-(4-氨基苯基)-4-(4-吡啶基)噻唑

Database IDs

• MDL Number: MFCD12114461
• PubChem SID: 180683603
• PubChem CID: 43667817

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6310098
• LogD (pH = 7.4): 2.6431296
• Log P: 2.6432862
• Molar Refractivity: 83.6757 cm^3
• Polarizability: 29.608284 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%