N-(3-methylphenyl)-5-(pyridin-4-yl)-1,3-thiazol-2-amine

• ChemBase ID: 154534
• Molecular Formular: C15H13N3S
• Molecular Mass: 267.34882
• Monoisotopic Mass: 267.08301843
• SMILES: Cc1cccc(c1)Nc1ncc(s1)c1ccncc1
• Canonical SMILES: Cc1cccc(c1)Nc1ncc(s1)c1ccncc1
• InChI: InChI=1S/C15H13N3S/c1-11-3-2-4-13(9-11)18-15-17-10-14(19-15)12-5-7-16-8-6-12/h2-10H,1H3,(H,17,18)
• InChIKey: AHTVFHADNWHOJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylphenyl)-5-(pyridin-4-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: N-(3-methylphenyl)-5-(pyridin-4-yl)-1,3-thiazol-2-amine
• Synonyms: N-(3-Methylphenyl)-4-(4-pyridinyl)-2-thiazolamine; STF-62247

Database IDs

• CAS Number: 315702-99-9
• MDL Number: MFCD01121974
• PubChem SID: 162248673
• PubChem CID: 50939023

CALCULATED PROPERTIES

• Acid pKa: 13.681094
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6777892
• LogD (pH = 7.4): 3.695661
• Log P: 3.6958947
• Molar Refractivity: 77.0305 cm^3
• Polarizability: 30.67093 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble26 mg/mL; H2O: insoluble
• Apperance: solid

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36
• Safety Statements: 26-39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves, type P2 (EN 143) respirator cartridges
• Storage Temperature: room temp

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C15H13N3S

DETAILS

Sigma Aldrich - S7448

Biochem/physiol Actions
STF-62247 is a selective inducer of autophagy in VHL-deficient renal cell carcinoma cells.