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

• ChemBase ID: 117691
• Molecular Formular: C14H11N3S
• Molecular Mass: 253.32224
• Monoisotopic Mass: 253.06736837
• SMILES: n1c(csc1c1cnccc1)c1c(N)cccc1
• Canonical SMILES: Nc1ccccc1c1csc(n1)c1cccnc1
• InChI: InChI=1S/C14H11N3S/c15-12-6-2-1-5-11(12)13-9-18-14(17-13)10-4-3-7-16-8-10/h1-9H,15H2
• InChIKey: HVGCUQSUIBNJHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16420469
• PubChem SID: 162102519
• PubChem CID: 45496678

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6298168
• LogD (pH = 7.4): 2.643114
• Log P: 2.6432862
• Molar Refractivity: 83.6757 cm^3
• Polarizability: 29.616743 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.185

Product Information

• Purity: 95+%