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

• ChemBase ID: 117689
• Molecular Formular: C14H11N3S
• Molecular Mass: 253.32224
• Monoisotopic Mass: 253.06736837
• SMILES: n1c(scc1c1cc(N)ccc1)c1cnccc1
• Canonical SMILES: Nc1cccc(c1)c1csc(n1)c1cccnc1
• InChI: InChI=1S/C14H11N3S/c15-12-5-1-3-10(7-12)13-9-18-14(17-13)11-4-2-6-16-8-11/h1-9H,15H2
• InChIKey: TYJGBMIGPRFXMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]aniline
• IUPAC Traditional name: 3-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]aniline
• Synonyms: [3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]amine

Database IDs

• MDL Number: MFCD09882165
• PubChem SID: 162102554
• PubChem CID: 22724371

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6251957
• LogD (pH = 7.4): 2.6430554
• Log P: 2.6432862
• Molar Refractivity: 83.6757 cm^3
• Polarizability: 29.617075 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.224

Product Information

• Purity: 95+%