2-methyl-3-{[1,3]thiazolo[5,4-b]pyridin-2-yl}aniline

• ChemBase ID: 114352
• Molecular Formular: C13H11N3S
• Molecular Mass: 241.31154
• Monoisotopic Mass: 241.06736837
• SMILES: c1(sc2c(n1)cccn2)c1c(c(N)ccc1)C
• Canonical SMILES: Nc1cccc(c1C)c1nc2c(s1)nccc2
• InChI: InChI=1S/C13H11N3S/c1-8-9(4-2-5-10(8)14)12-16-11-6-3-7-15-13(11)17-12/h2-7H,14H2,1H3
• InChIKey: SCKBFMKNVAQNSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-{[1,3]thiazolo[5,4-b]pyridin-2-yl}aniline
• IUPAC Traditional name: 2-methyl-3-{[1,3]thiazolo[5,4-b]pyridin-2-yl}aniline
• Synonyms: (2-methyl-3-[1,3]thiazolo[5,4-b]pyridin-2-ylphenyl)amine

Database IDs

• MDL Number: MFCD16652734
• PubChem SID: 162099730
• PubChem CID: 45496232

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9685464
• LogD (pH = 7.4): 2.9724767
• Log P: 2.972527
• Molar Refractivity: 79.7676 cm^3
• Polarizability: 27.253836 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.448

Product Information

• Purity: 95+%